4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile

C36H53NO — CID 19979853

IUPAC4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCOc1ccc(-c2ccc(CCC3(C#N)CCC(CCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C36H53NO/c1-3-5-7-9-11-13-29-38-35-21-19-34(20-22-35)33-17-15-32(16-18-33)25-28-36(30-37)26-23-31(24-27-36)14-12-10-8-6-4-2/h15-22,31H,3-14,23-29H2,1-2H3
InChIKeyKVSKVADDQAHXOD-UHFFFAOYSA-N
MW515.83 g/mol
LogP11.09
Rot. Bonds18

About 4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile

4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile (PubChem CID 19979853) has the molecular formula C36H53NO and a molecular weight of 515.83 g/mol. Its IUPAC name is 4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
PubChem CID19979853
Molecular FormulaC36H53NO
Molecular Weight515.83 g/mol
Exact Mass515.41
IUPAC Name4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCOc1ccc(-c2ccc(CCC3(C#N)CCC(CCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C36H53NO/c1-3-5-7-9-11-13-29-38-35-21-19-34(20-22-35)33-17-15-32(16-18-33)25-28-36(30-37)26-23-31(24-27-36)14-12-10-8-6-4-2/h15-22,31H,3-14,23-29H2,1-2H3
InChIKeyKVSKVADDQAHXOD-UHFFFAOYSA-N
XLogP11.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.83
LogP ≤ 511.09
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

1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile
CID 19800756
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
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene
CID 173349748
1-(2-cyclohexylethyl)-4-(4-undecoxyphenyl)benzene
CID 173349817
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
CID 19979975
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
CID 18643132
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile (CID 19979853) is 4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile is CCCCCCCCOc1ccc(-c2ccc(CCC3(C#N)CCC(CCCCCCC)CC3)cc2)cc1.
What is the InChIKey of 4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile?
The InChIKey is KVSKVADDQAHXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53NO/c1-3-5-7-9-11-13-29-38-35-21-19-34(20-22-35)33-17-15-32(16-18-33)25-28-36(30-37)26-23-31(24-27-36)14-12-10-8-6-4-2/h15-22,31H,3-14,23-29H2,1-2H3.
What are the key properties of 4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile?
4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile has a molecular weight of 515.83 g/mol, XLogP of 11.09, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 19979853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).