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

C30H37NO2 — CID 23041610

IUPAC1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCOc1ccc(-c2ccc(C3CCC(C#N)(C4CCCC(=O)C4)CC3)cc2)cc1
InChIInChI=1S/C30H37NO2/c1-2-3-4-20-33-29-14-12-25(13-15-29)23-8-10-24(11-9-23)26-16-18-30(22-31,19-17-26)27-6-5-7-28(32)21-27/h8-15,26-27H,2-7,16-21H2,1H3
InChIKeyWSPQCGRLHSTSOO-UHFFFAOYSA-N
MW443.63 g/mol
LogP7.85
Rot. Bonds8

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

1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile (PubChem CID 23041610) has the molecular formula C30H37NO2 and a molecular weight of 443.63 g/mol. Its IUPAC name is 1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
PubChem CID23041610
Molecular FormulaC30H37NO2
Molecular Weight443.63 g/mol
Exact Mass443.28
IUPAC Name1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCOc1ccc(-c2ccc(C3CCC(C#N)(C4CCCC(=O)C4)CC3)cc2)cc1
InChIInChI=1S/C30H37NO2/c1-2-3-4-20-33-29-14-12-25(13-15-29)23-8-10-24(11-9-23)26-16-18-30(22-31,19-17-26)27-6-5-7-28(32)21-27/h8-15,26-27H,2-7,16-21H2,1H3
InChIKeyWSPQCGRLHSTSOO-UHFFFAOYSA-N
XLogP7.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 57.85
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

4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile
CID 18640254
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
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-heptoxyphenyl)cyclohexan-1-one
CID 71477093
1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 139882361
1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 70371555
1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
CID 19980001
3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane
CID 159804370
1-cyclohexyl-4-heptoxybenzene
CID 56628106
2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile
CID 19979963

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile (CID 23041610) is 1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile is CCCCCOc1ccc(-c2ccc(C3CCC(C#N)(C4CCCC(=O)C4)CC3)cc2)cc1.
What is the InChIKey of 1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is WSPQCGRLHSTSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2/c1-2-3-4-20-33-29-14-12-25(13-15-29)23-8-10-24(11-9-23)26-16-18-30(22-31,19-17-26)27-6-5-7-28(32)21-27/h8-15,26-27H,2-7,16-21H2,1H3.
What are the key properties of 1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile?
1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 443.63 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 23041610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).