CAS 152630-47-2 SB-200473 (HCID 9861604)

Substructure search Find similar structures

Basic information

CAS: 152630-47-2
Standard SMILES: COc1ccc(C2(C#N)CCC(=O)CC2)cc1OC1CCCC1
InChIKey: URXUAYQZIDJXGT-UHFFFAOYSA-N
Molecular formula: C19H23NO3
Average molar mass: 313.4 g/mol
Monoisotopic mass: 313.1677936

Names & identifiers

Preferred name: SB-200473
IUPAC: 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile

Names & synonyms

152630-47-2QN1VGX3BLLSB-2004734-CYANO-4-(3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL)CYCLOHEXAN-1-ONECYCLOHEXANECARBONITRILE, 1-(3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL)-4-OXO-4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexan-1-oneRefChem:202946427-450-4EC 427-450-4UNII-QN1VGX3BLL1-(3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL)-4-OXOCYCLOHEXANECARBONITRILECHEMBL352628

Show more names

Cyclohexanecarbonitrile,1-[3-(cyclopentyloxy)-4-methoxyphenyl]-4-oxo-4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexan-1-one4-cyano-4-[3-cyclopentyloxy-4-methoxyphenyl)cyclohexan-1-oneSCHEMBL5495203DTXSID70432031BDBM50472193AKOS015966299NS00001294

Database identifiers

CAS: 152630-47-2
PubChem CID: 9861604
DTXSID: DTXSID70432031
ChEMBL: CHEMBL352628
UNII: QN1VGX3BLL
EC Number: 427-450-4
Nikkaji: J739.479I

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 59.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 464

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P319, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P319, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)