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

C33H43NO — CID 23041210

IUPAC4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1ccc(-c2ccc(C3CCC(C#N)(C4CCCC(=O)C4)CC3)cc2)cc1
InChIInChI=1S/C33H43NO/c1-2-3-4-5-6-7-9-26-12-14-27(15-13-26)28-16-18-29(19-17-28)30-20-22-33(25-34,23-21-30)31-10-8-11-32(35)24-31/h12-19,30-31H,2-11,20-24H2,1H3
InChIKeyUVZJVYAUNOFIKG-UHFFFAOYSA-N
MW469.71 g/mol
LogP9.18
Rot. Bonds10

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

4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 23041210) has the molecular formula C33H43NO and a molecular weight of 469.71 g/mol. Its IUPAC name is 4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile
PubChem CID23041210
Molecular FormulaC33H43NO
Molecular Weight469.71 g/mol
Exact Mass469.33
IUPAC Name4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCc1ccc(-c2ccc(C3CCC(C#N)(C4CCCC(=O)C4)CC3)cc2)cc1
InChIInChI=1S/C33H43NO/c1-2-3-4-5-6-7-9-26-12-14-27(15-13-26)28-16-18-29(19-17-28)30-20-22-33(25-34,23-21-30)31-10-8-11-32(35)24-31/h12-19,30-31H,2-11,20-24H2,1H3
InChIKeyUVZJVYAUNOFIKG-UHFFFAOYSA-N
XLogP9.18
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18640270
1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 23041610
4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile
CID 18640254
3-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 11723546
1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 70371555
4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile
CID 70371383
4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19103364
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 19979856
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
4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one
CID 70502253
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile (CID 23041210) is 4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile is CCCCCCCCc1ccc(-c2ccc(C3CCC(C#N)(C4CCCC(=O)C4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is UVZJVYAUNOFIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO/c1-2-3-4-5-6-7-9-26-12-14-27(15-13-26)28-16-18-29(19-17-28)30-20-22-33(25-34,23-21-30)31-10-8-11-32(35)24-31/h12-19,30-31H,2-11,20-24H2,1H3.
What are the key properties of 4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile?
4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 469.71 g/mol, XLogP of 9.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 23041210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).