3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile

C29H39NO — CID 67898458

IUPAC3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile
SMILESCCc1ccc(-c2ccc(C3CCCC(C#N)(CCCCCCCCO)C3)cc2)cc1
InChIInChI=1S/C29H39NO/c1-2-24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-10-9-20-29(22-28,23-30)19-7-5-3-4-6-8-21-31/h11-18,28,31H,2-10,19-22H2,1H3
InChIKeyDZIZLWVDZCRAIV-UHFFFAOYSA-N
MW417.64 g/mol
LogP7.81
Rot. Bonds11

About 3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile

3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile (PubChem CID 67898458) has the molecular formula C29H39NO and a molecular weight of 417.64 g/mol. Its IUPAC name is 3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile
PubChem CID67898458
Molecular FormulaC29H39NO
Molecular Weight417.64 g/mol
Exact Mass417.30
IUPAC Name3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile
SMILESCCc1ccc(-c2ccc(C3CCCC(C#N)(CCCCCCCCO)C3)cc2)cc1
InChIInChI=1S/C29H39NO/c1-2-24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-10-9-20-29(22-28,23-30)19-7-5-3-4-6-8-21-31/h11-18,28,31H,2-10,19-22H2,1H3
InChIKeyDZIZLWVDZCRAIV-UHFFFAOYSA-N
XLogP7.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile
CID 67898303
3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile
CID 67898547
3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile
CID 67898173
1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898541
1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898297
1-hexyl-3-[4-[4-(10-hydroxydecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898143
3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile
CID 67898495
9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
CID 67898141
11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
CID 67898740
6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate
CID 67898147
10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate
CID 67898772
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile (CID 67898458) is 3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile is CCc1ccc(-c2ccc(C3CCCC(C#N)(CCCCCCCCO)C3)cc2)cc1.
What is the InChIKey of 3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile?
The InChIKey is DZIZLWVDZCRAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO/c1-2-24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-10-9-20-29(22-28,23-30)19-7-5-3-4-6-8-21-31/h11-18,28,31H,2-10,19-22H2,1H3.
What are the key properties of 3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile?
3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile has a molecular weight of 417.64 g/mol, XLogP of 7.81, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 67898458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).