1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile

C27H35N — CID 629018

IUPAC1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCc1ccc(-c2ccc(CCC3CCC(C)(C#N)CC3)cc2)cc1
InChIInChI=1S/C27H35N/c1-3-4-5-6-22-9-13-25(14-10-22)26-15-11-23(12-16-26)7-8-24-17-19-27(2,21-28)20-18-24/h9-16,24H,3-8,17-20H2,1-2H3
InChIKeyJFNYRUQFKQJFHY-UHFFFAOYSA-N
MW373.58 g/mol
LogP7.74
Rot. Bonds8

About 1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile

1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile (PubChem CID 629018) has the molecular formula C27H35N and a molecular weight of 373.58 g/mol. Its IUPAC name is 1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
PubChem CID629018
Molecular FormulaC27H35N
Molecular Weight373.58 g/mol
Exact Mass373.28
IUPAC Name1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCc1ccc(-c2ccc(CCC3CCC(C)(C#N)CC3)cc2)cc1
InChIInChI=1S/C27H35N/c1-3-4-5-6-22-9-13-25(14-10-22)26-15-11-23(12-16-26)7-8-24-17-19-27(2,21-28)20-18-24/h9-16,24H,3-8,17-20H2,1-2H3
InChIKeyJFNYRUQFKQJFHY-UHFFFAOYSA-N
XLogP7.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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-hexylcyclohexane-1-carbonitrile
CID 18596921
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 18643171
4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19979853
3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19800769
1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596899
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
1-chloro-4-[4-[2-[4-(4-nonylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54067509
1-octyl-4-(4-octylphenyl)benzene
CID 22766415

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile (CID 629018) is 1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile is CCCCCc1ccc(-c2ccc(CCC3CCC(C)(C#N)CC3)cc2)cc1.
What is the InChIKey of 1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile?
The InChIKey is JFNYRUQFKQJFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N/c1-3-4-5-6-22-9-13-25(14-10-22)26-15-11-23(12-16-26)7-8-24-17-19-27(2,21-28)20-18-24/h9-16,24H,3-8,17-20H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile?
1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile has a molecular weight of 373.58 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 629018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).