1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile

C31H39NO — CID 70371555

IUPAC1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCc1ccc(-c2ccc(C3CCC(C#N)([C@@H]4CC[C@@H](CCC)C(=O)C4)CC3)cc2)cc1
InChIInChI=1S/C31H39NO/c1-3-5-23-7-9-24(10-8-23)25-11-13-26(14-12-25)27-17-19-31(22-32,20-18-27)29-16-15-28(6-4-2)30(33)21-29/h7-14,27-29H,3-6,15-21H2,1-2H3/t27?,28-,29-,31?/m1/s1
InChIKeyTXYLGDNZFPGONM-VYLLWSRLSA-N
MW441.66 g/mol
LogP8.26
Rot. Bonds7

About 1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile

1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile (PubChem CID 70371555) has the molecular formula C31H39NO and a molecular weight of 441.66 g/mol. Its IUPAC name is 1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
PubChem CID70371555
Molecular FormulaC31H39NO
Molecular Weight441.66 g/mol
Exact Mass441.30
IUPAC Name1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCc1ccc(-c2ccc(C3CCC(C#N)([C@@H]4CC[C@@H](CCC)C(=O)C4)CC3)cc2)cc1
InChIInChI=1S/C31H39NO/c1-3-5-23-7-9-24(10-8-23)25-11-13-26(14-12-25)27-17-19-31(22-32,20-18-27)29-16-15-28(6-4-2)30(33)21-29/h7-14,27-29H,3-6,15-21H2,1-2H3/t27?,28-,29-,31?/m1/s1
InChIKeyTXYLGDNZFPGONM-VYLLWSRLSA-N
XLogP8.26
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

4-[4-(4-hexoxyphenyl)phenyl]-1-[(1R,4R)-3-oxo-4-propylcyclohexyl]cyclohexane-1-carbonitrile
CID 70371383
4-[4-(4-octylphenyl)phenyl]-1-(3-oxocyclohexyl)cyclohexane-1-carbonitrile
CID 23041210
1-[(1R)-3-oxocyclohexyl]-4-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18640270
4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile
CID 18640254
1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 23041610
4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 18643171
4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19103364
2,2-difluoro-5-[4-[4-(4-propylphenyl)phenyl]cyclohexyl]-3,4-dihydropyran
CID 154524218
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1-[4-hydroxy-4-(4-propylphenyl)cyclohexyl]-4-(4-propylphenyl)cyclohexan-1-ol
CID 86228586
1-ethyl-4-[4-(4-propylphenyl)cyclohexyl]benzene
CID 140788276

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile (CID 70371555) is 1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile is CCCc1ccc(-c2ccc(C3CCC(C#N)([C@@H]4CC[C@@H](CCC)C(=O)C4)CC3)cc2)cc1.
What is the InChIKey of 1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is TXYLGDNZFPGONM-VYLLWSRLSA-N. The full InChI is InChI=1S/C31H39NO/c1-3-5-23-7-9-24(10-8-23)25-11-13-26(14-12-25)27-17-19-31(22-32,20-18-27)29-16-15-28(6-4-2)30(33)21-29/h7-14,27-29H,3-6,15-21H2,1-2H3/t27?,28-,29-,31?/m1/s1.
What are the key properties of 1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile?
1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 441.66 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 70371555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).