4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile

C29H35NO2 — CID 18640254

IUPAC4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile
SMILESCCCCOc1ccc(-c2ccc(C3CCC(C#N)([C@@H]4CCCC(=O)C4)CC3)cc2)cc1
InChIInChI=1S/C29H35NO2/c1-2-3-19-32-28-13-11-24(12-14-28)22-7-9-23(10-8-22)25-15-17-29(21-30,18-16-25)26-5-4-6-27(31)20-26/h7-14,25-26H,2-6,15-20H2,1H3/t25?,26-,29?/m1/s1
InChIKeyHLXXZLQRTCXISY-QIFBUILRSA-N
MW429.60 g/mol
LogP7.46
Rot. Bonds7

About 4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile

4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 18640254) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is 4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile
PubChem CID18640254
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile
SMILESCCCCOc1ccc(-c2ccc(C3CCC(C#N)([C@@H]4CCCC(=O)C4)CC3)cc2)cc1
InChIInChI=1S/C29H35NO2/c1-2-3-19-32-28-13-11-24(12-14-28)22-7-9-23(10-8-22)25-15-17-29(21-30,18-16-25)26-5-4-6-27(31)20-26/h7-14,25-26H,2-6,15-20H2,1H3/t25?,26-,29?/m1/s1
InChIKeyHLXXZLQRTCXISY-QIFBUILRSA-N
XLogP7.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 23041610
4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile
CID 23041210
4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile
CID 70371383
1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18640270
1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 70371555
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 139882361
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
CID 19980001
3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane
CID 159804370
2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile
CID 19979943
2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile
CID 19979963

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile (CID 18640254) is 4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile is CCCCOc1ccc(-c2ccc(C3CCC(C#N)([C@@H]4CCCC(=O)C4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is HLXXZLQRTCXISY-QIFBUILRSA-N. The full InChI is InChI=1S/C29H35NO2/c1-2-3-19-32-28-13-11-24(12-14-28)22-7-9-23(10-8-22)25-15-17-29(21-30,18-16-25)26-5-4-6-27(31)20-26/h7-14,25-26H,2-6,15-20H2,1H3/t25?,26-,29?/m1/s1.
What are the key properties of 4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile?
4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 429.60 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18640254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).