2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile

C30H41NO — CID 19979963

IUPAC2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile
SMILESCCCCCCCOc1ccc(-c2ccc(C3CCC(C(C#N)CCC)CC3)cc2)cc1
InChIInChI=1S/C30H41NO/c1-3-5-6-7-8-22-32-30-20-18-27(19-21-30)26-12-10-24(11-13-26)25-14-16-28(17-15-25)29(23-31)9-4-2/h10-13,18-21,25,28-29H,3-9,14-17,22H2,1-2H3
InChIKeyXYMKUWHUMXFJQT-UHFFFAOYSA-N
MW431.66 g/mol
LogP8.92
Rot. Bonds12

About 2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile

2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile (PubChem CID 19979963) has the molecular formula C30H41NO and a molecular weight of 431.66 g/mol. Its IUPAC name is 2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile.

Molecular Properties

Compound Name2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile
PubChem CID19979963
Molecular FormulaC30H41NO
Molecular Weight431.66 g/mol
Exact Mass431.32
IUPAC Name2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile
SMILESCCCCCCCOc1ccc(-c2ccc(C3CCC(C(C#N)CCC)CC3)cc2)cc1
InChIInChI=1S/C30H41NO/c1-3-5-6-7-8-22-32-30-20-18-27(19-21-30)26-12-10-24(11-13-26)25-14-16-28(17-15-25)29(23-31)9-4-2/h10-13,18-21,25,28-29H,3-9,14-17,22H2,1-2H3
InChIKeyXYMKUWHUMXFJQT-UHFFFAOYSA-N
XLogP8.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 58.92
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

2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile
CID 19979943
1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene
CID 19436543
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-cyclohexyl-4-heptoxybenzene
CID 56628106
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]octan-1-ol
CID 154928109

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile?
The IUPAC name of 2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile (CID 19979963) is 2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile.
What is the SMILES notation for 2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile?
The canonical SMILES for 2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile is CCCCCCCOc1ccc(-c2ccc(C3CCC(C(C#N)CCC)CC3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile?
The InChIKey is XYMKUWHUMXFJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO/c1-3-5-6-7-8-22-32-30-20-18-27(19-21-30)26-12-10-24(11-13-26)25-14-16-28(17-15-25)29(23-31)9-4-2/h10-13,18-21,25,28-29H,3-9,14-17,22H2,1-2H3.
What are the key properties of 2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile?
2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile has a molecular weight of 431.66 g/mol, XLogP of 8.92, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile is sourced from PubChem (CID 19979963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).