1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile

C28H37NO — CID 19800756

IUPAC1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile
SMILESCCCCCCOc1ccc(-c2ccc(CCC3(C#N)CCCC(C)C3)cc2)cc1
InChIInChI=1S/C28H37NO/c1-3-4-5-6-20-30-27-15-13-26(14-16-27)25-11-9-24(10-12-25)17-19-28(22-29)18-7-8-23(2)21-28/h9-16,23H,3-8,17-21H2,1-2H3
InChIKeyDWGQDRCHUXYZTJ-UHFFFAOYSA-N
MW403.61 g/mol
LogP7.97
Rot. Bonds10

About 1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile

1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile (PubChem CID 19800756) has the molecular formula C28H37NO and a molecular weight of 403.61 g/mol. Its IUPAC name is 1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile
PubChem CID19800756
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC Name1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile
SMILESCCCCCCOc1ccc(-c2ccc(CCC3(C#N)CCCC(C)C3)cc2)cc1
InChIInChI=1S/C28H37NO/c1-3-4-5-6-20-30-27-15-13-26(14-16-27)25-11-9-24(10-12-25)17-19-28(22-29)18-7-8-23(2)21-28/h9-16,23H,3-8,17-21H2,1-2H3
InChIKeyDWGQDRCHUXYZTJ-UHFFFAOYSA-N
XLogP7.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-butyl-3-methylcyclohexane-1-carbonitrile
CID 65377466
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
CID 67898740
3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile
CID 67898495
1-(2-cyclohexylethyl)-4-(4-undecoxyphenyl)benzene
CID 173349817
1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene
CID 173349748
3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile
CID 65401453
9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
CID 67898141
(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
CID 19979975

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile (CID 19800756) is 1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile is CCCCCCOc1ccc(-c2ccc(CCC3(C#N)CCCC(C)C3)cc2)cc1.
What is the InChIKey of 1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile?
The InChIKey is DWGQDRCHUXYZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO/c1-3-4-5-6-20-30-27-15-13-26(14-16-27)25-11-9-24(10-12-25)17-19-28(22-29)18-7-8-23(2)21-28/h9-16,23H,3-8,17-21H2,1-2H3.
What are the key properties of 1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile?
1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile has a molecular weight of 403.61 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 19800756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).