(2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone

(2-Butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone
(2-Butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)methanone
(2-Butyl-5-nitrobenzo[b]furan-3-yl)(4-hydroxyphenyl)methanone
(2-Butyl-5-nitrobenzofuran-3-yl)(4-hydroxyphenyl)methanone
2-(n-Butyl)-3-(4-hydroxybenzoyl)-5-nitrobenzofuran
2-Butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran
Methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)-

Property	Value
InChI2D key string chemrof:inchi2d_key_string	ZJZKLBXEGZKOBW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3
IUPAC name chemrof:IUPAC_name	(2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone
Molecular formula chemrof:molecular_formula	C19H17NO5
Molecular mass chemrof:molecular_mass	339.347
Monoisotopic mass chemrof:monoisotopic_mass	339.110673
SMILES string chemrof:smiles_string	CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=141645-16-1	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.104.785	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.132.316	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID50467068	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/73HKT5L2NJ	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.309.680A	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/11473234	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q72514446	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
bd15ff55-68a2-411e-8f03-4fc80dd0a7f6	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
8686e225-5ec7-4457-8a19-57bc1363bc82	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
e241c71b-6075-46ca-b1d5-167457e6cde0	Environmental → Air → Indoor	EF 3.1	kg	4
be96068d-dd59-41f8-8ae2-f16af322995a	Environmental → Air → Long-term	EF 3.1	kg	0
faaa83a1-5772-463c-815c-114821b359ee	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
c4782906-dd26-42f4-b8b8-46ab69061547	Environmental → Air → Unknown	EF 3.1	kg	4
b6704982-f451-4c7d-97b2-bf657029e387	Environmental → Ground → Agricultural	EF 3.1	kg	4
49c5b4f4-380f-4c87-9768-340d26eefcaa	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
0a5a9c5a-25a3-42cc-a411-325167802774	Environmental → Ground → Unknown	EF 3.1	kg	4
2c016a20-428a-4acd-bf9e-39184a2feb56	Environmental → Water → Long-term	EF 3.1	kg	0
6dafb141-a074-4def-bf32-349945ae0a48	Environmental → Water → Ocean	EF 3.1	kg	4
abb50b4e-c5b5-46d1-8570-6d0ec8400e9f	Environmental → Water → Surface water	EF 3.1	kg	4
a4182cc9-c63f-4d25-a0fd-b07e33d3cfd2	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-8bf21e80ee0e7dba",
  "prefLabel": [
    {
      "@value": "(2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(2-Butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141645-16-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141645-16-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(2-Butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)methanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141645-16-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141645-16-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(2-Butyl-5-nitrobenzo[b]furan-3-yl)(4-hydroxyphenyl)methanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141645-16-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141645-16-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(2-Butyl-5-nitrobenzofuran-3-yl)(4-hydroxyphenyl)methanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141645-16-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141645-16-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-(n-Butyl)-3-(4-hydroxybenzoyl)-5-nitrobenzofuran",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141645-16-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141645-16-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141645-16-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141645-16-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141645-16-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141645-16-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C19H17NO5"
      ],
      "attested_by": {
        "C19H17NO5": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:11473234"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "ZJZKLBXEGZKOBW-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "ZJZKLBXEGZKOBW-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:11473234"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1"
          ]
        }
      ],
      "attested_by": {
        "CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "(2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "(2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone"
        ]
      },
      "attested_by": {
        "(2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        339.347
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1"
          ]
        }
      ],
      "attested_by": {
        "339.347": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        339.110673
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1"
          ]
        }
      ],
      "attested_by": {
        "339.110673": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.309.680A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11473234;CAS:141645-16-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[141645-16-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.104.785",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11473234;CAS:141645-16-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[141645-16-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.132.316",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11473234;CAS:141645-16-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[141645-16-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=141645-16-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11473234;CAS:141645-16-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[141645-16-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID50467068",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11473234;CAS:141645-16-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[141645-16-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/73HKT5L2NJ",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11473234;CAS:141645-16-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[141645-16-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11473234",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11473234;CAS:141645-16-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[141645-16-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72514446",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11473234;CAS:141645-16-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[141645-16-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0a5a9c5a-25a3-42cc-a411-325167802774",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "141645-16-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=141645-16-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=141645-16-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "464-300-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=464-300-7"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

(2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard