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4-(4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-butynyl)-α,α-dimethylbenzeneacetic Acid

fo-1f31a81e9124b782

Identity

Type
Neutral molecule
CAS
832088-68-3
EC
462-560-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 4-(4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-butynyl)-α,α-dimethylbenzeneacetic Acid

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LNQJRLLXDQRHIW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C32H35NO3/c1-31(2,30(34)35)26-18-16-25(17-19-26)11-9-10-22-33-23-20-29(21-24-33)32(36,27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-8,12-19,29,36H,10,20-24H2,1-2H3,(H,34,35)
IUPAC name chemrof:IUPAC_name 4-(4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-butynyl)-α,α-dimethylbenzeneacetic Acid
Molecular formula chemrof:molecular_formula C32H35NO3
Molecular mass chemrof:molecular_mass 481.636
Monoisotopic mass chemrof:monoisotopic_mass 481.261694
SMILES string chemrof:smiles_string CC(C)(C(=O)O)c1ccc(C#CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1

Known URLs

6

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=832088-68-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.124.802 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID701020105 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7Z7DFZ8ACY enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11982796 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q126673626 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ab149b4b-882a-4980-b6be-87910edf525f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5c154c31-bb18-438c-8136-50166ded10b0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
77325bec-05e9-40a7-b69a-3d134fcdf8bf Environmental → Air → Indoor EF 3.1 kg 2
b3a8a1ac-c470-4a4b-b238-271168070b86 Environmental → Air → Long-term EF 3.1 kg 0
acec85af-4f4c-4405-bd31-35446c52a68e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4c341186-1249-4308-8d91-285b5f0bae02 Environmental → Air → Unknown EF 3.1 kg 2
6080d229-df0d-4c53-9f4a-529a01b3f206 Environmental → Ground → Agricultural EF 3.1 kg 2
212afe43-db16-4dfd-91be-10f64af69aaf Environmental → Ground → Non-agricultural EF 3.1 kg 2
831cbe15-5811-4f63-9db6-2bb61534a298 Environmental → Ground → Unknown EF 3.1 kg 2
adc330a3-e1f3-4fb1-b2c6-e7c64a61245d Environmental → Water → Long-term EF 3.1 kg 0
6b8f4bf3-f188-4320-bcec-e1cb2adc9367 Environmental → Water → Ocean EF 3.1 kg 2
f1b2553a-53da-46c0-bae6-55f87c7284ad Environmental → Water → Surface water EF 3.1 kg 2
92430875-2f2e-43a0-b561-c0670290bbf5 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-1f31a81e9124b782",
  "prefLabel": [
    {
      "@value": "4-(4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-butynyl)-α,α-dimethylbenzeneacetic Acid",
      "@language": "en",
      "@lang": "en",
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      }
    }
  ],
  "altLabel": [
    {
      "@value": "4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-butyn-1-yl]-α,α-dimethylbenzeneacetic acid",
      "@language": "en",
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        ],
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      }
    },
    {
      "@value": "4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-butynyl]-α,α-dimethylbenzeneacetic acid",
      "@language": "en",
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      }
    },
    {
      "@value": "Benzeneacetic acid, 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-butyn-1-yl]-α,α-dimethyl-",
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    },
    {
      "@value": "Benzeneacetic acid, 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-butynyl]-α,α-dimethyl-",
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}

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