4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile

C25H31N — CID 18643171

IUPAC4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCc1ccc(-c2ccc(C3(C#N)CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C25H31N/c1-3-5-20-7-9-22(10-8-20)23-11-13-24(14-12-23)25(19-26)17-15-21(6-4-2)16-18-25/h7-14,21H,3-6,15-18H2,1-2H3
InChIKeyVDMOIPYSCYNLSF-UHFFFAOYSA-N
MW345.53 g/mol
LogP7.06
Rot. Bonds6

About 4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile

4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile (PubChem CID 18643171) has the molecular formula C25H31N and a molecular weight of 345.53 g/mol. Its IUPAC name is 4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
PubChem CID18643171
Molecular FormulaC25H31N
Molecular Weight345.53 g/mol
Exact Mass345.25
IUPAC Name4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCc1ccc(-c2ccc(C3(C#N)CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C25H31N/c1-3-5-20-7-9-22(10-8-20)23-11-13-24(14-12-23)25(19-26)17-15-21(6-4-2)16-18-25/h7-14,21H,3-6,15-18H2,1-2H3
InChIKeyVDMOIPYSCYNLSF-UHFFFAOYSA-N
XLogP7.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
CID 18643132
4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18596983
1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 18643232
1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile
CID 18596921
3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 70446920
1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile
CID 18596982
1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 629018
4-butyl-1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 18596975
4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
CID 15131486
1-ethyl-4-[4-(4-propylphenyl)phenyl]bicyclo[2.2.2]octane
CID 86012502
1-[(1R,4R)-3-oxo-4-propylcyclohexyl]-4-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 70371555
4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile
CID 18596758

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile (CID 18643171) is 4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile is CCCc1ccc(-c2ccc(C3(C#N)CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of 4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is VDMOIPYSCYNLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N/c1-3-5-20-7-9-22(10-8-20)23-11-13-24(14-12-23)25(19-26)17-15-21(6-4-2)16-18-25/h7-14,21H,3-6,15-18H2,1-2H3.
What are the key properties of 4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile?
4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 345.53 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18643171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).