3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile

C30H41NO2 — CID 67898303

IUPAC3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile
SMILESN#CC1(CCCCCCCCCCCO)CCCC(c2ccc(-c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C30H41NO2/c31-24-30(20-8-6-4-2-1-3-5-7-9-22-32)21-10-11-28(23-30)27-14-12-25(13-15-27)26-16-18-29(33)19-17-26/h12-19,28,32-33H,1-11,20-23H2
InChIKeyCXWQUAQMFZIUJM-UHFFFAOYSA-N
MW447.66 g/mol
LogP8.12
Rot. Bonds13

About 3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile

3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile (PubChem CID 67898303) has the molecular formula C30H41NO2 and a molecular weight of 447.66 g/mol. Its IUPAC name is 3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile
PubChem CID67898303
Molecular FormulaC30H41NO2
Molecular Weight447.66 g/mol
Exact Mass447.31
IUPAC Name3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile
SMILESN#CC1(CCCCCCCCCCCO)CCCC(c2ccc(-c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C30H41NO2/c31-24-30(20-8-6-4-2-1-3-5-7-9-22-32)21-10-11-28(23-30)27-14-12-25(13-15-27)26-16-18-29(33)19-17-26/h12-19,28,32-33H,1-11,20-23H2
InChIKeyCXWQUAQMFZIUJM-UHFFFAOYSA-N
XLogP8.12
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile
CID 67898458
1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898541
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-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
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile (CID 67898303) is 3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile is N#CC1(CCCCCCCCCCCO)CCCC(c2ccc(-c3ccc(O)cc3)cc2)C1.
What is the InChIKey of 3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile?
The InChIKey is CXWQUAQMFZIUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO2/c31-24-30(20-8-6-4-2-1-3-5-7-9-22-32)21-10-11-28(23-30)27-14-12-25(13-15-27)26-16-18-29(33)19-17-26/h12-19,28,32-33H,1-11,20-23H2.
What are the key properties of 3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile?
3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile has a molecular weight of 447.66 g/mol, XLogP of 8.12, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 67898303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).