3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile

C31H43NO2 — CID 67898495

IUPAC3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile
SMILESCCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(O)CCC)cc3)cc2)C1
InChIInChI=1S/C31H43NO2/c1-3-5-6-7-8-9-21-31(24-32)22-10-12-28(23-31)27-15-13-25(14-16-27)26-17-19-29(20-18-26)34-30(33)11-4-2/h13-20,28,30,33H,3-12,21-23H2,1-2H3
InChIKeyYLDURLITDGXWCN-UHFFFAOYSA-N
MW461.69 g/mol
LogP8.77
Rot. Bonds13

About 3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile

3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile (PubChem CID 67898495) has the molecular formula C31H43NO2 and a molecular weight of 461.69 g/mol. Its IUPAC name is 3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile
PubChem CID67898495
Molecular FormulaC31H43NO2
Molecular Weight461.69 g/mol
Exact Mass461.33
IUPAC Name3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile
SMILESCCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(O)CCC)cc3)cc2)C1
InChIInChI=1S/C31H43NO2/c1-3-5-6-7-8-9-21-31(24-32)22-10-12-28(23-31)27-15-13-25(14-16-27)26-17-19-29(20-18-26)34-30(33)11-4-2/h13-20,28,30,33H,3-12,21-23H2,1-2H3
InChIKeyYLDURLITDGXWCN-UHFFFAOYSA-N
XLogP8.77
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3-[4-[4-(10-hydroxydecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898143
1-hexyl-3-[4-[4-(11-hydroxyundecan-4-yloxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898297
3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile
CID 67898173
3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile
CID 67898547
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-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898541
3-[4-(4-ethylphenyl)phenyl]-1-(8-hydroxyoctyl)cyclohexane-1-carbonitrile
CID 67898458
3-[4-(4-hydroxyphenyl)phenyl]-1-(11-hydroxyundecyl)cyclohexane-1-carbonitrile
CID 67898303
11-[3-[4-(4-butylphenyl)phenyl]-1-cyanocyclohexyl]undecyl prop-2-enoate
CID 67898740
9-[1-cyano-3-[4-(4-propylphenyl)phenyl]cyclohexyl]nonyl prop-2-enoate
CID 67898141
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile?
The IUPAC name of 3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile (CID 67898495) is 3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile?
The canonical SMILES for 3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile is CCCCCCCCC1(C#N)CCCC(c2ccc(-c3ccc(OC(O)CCC)cc3)cc2)C1.
What is the InChIKey of 3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile?
The InChIKey is YLDURLITDGXWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO2/c1-3-5-6-7-8-9-21-31(24-32)22-10-12-28(23-31)27-15-13-25(14-16-27)26-17-19-29(20-18-26)34-30(33)11-4-2/h13-20,28,30,33H,3-12,21-23H2,1-2H3.
What are the key properties of 3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile?
3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile has a molecular weight of 461.69 g/mol, XLogP of 8.77, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile is sourced from PubChem (CID 67898495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).