3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile

C33H47NO2 — CID 67898173

IUPAC3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile
SMILESCCCC(CCC)Oc1ccc(-c2ccc(C3CCCC(C#N)(CCCCCCCO)C3)cc2)cc1
InChIInChI=1S/C33H47NO2/c1-3-11-31(12-4-2)36-32-20-18-28(19-21-32)27-14-16-29(17-15-27)30-13-10-23-33(25-30,26-34)22-8-6-5-7-9-24-35/h14-21,30-31,35H,3-13,22-25H2,1-2H3
InChIKeyHVEMWGAOECMIHV-UHFFFAOYSA-N
MW489.74 g/mol
LogP9.20
Rot. Bonds15

About 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile

3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile (PubChem CID 67898173) has the molecular formula C33H47NO2 and a molecular weight of 489.74 g/mol. Its IUPAC name is 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile
PubChem CID67898173
Molecular FormulaC33H47NO2
Molecular Weight489.74 g/mol
Exact Mass489.36
IUPAC Name3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile
SMILESCCCC(CCC)Oc1ccc(-c2ccc(C3CCCC(C#N)(CCCCCCCO)C3)cc2)cc1
InChIInChI=1S/C33H47NO2/c1-3-11-31(12-4-2)36-32-20-18-28(19-21-32)27-14-16-29(17-15-27)30-13-10-23-33(25-30,26-34)22-8-6-5-7-9-24-35/h14-21,30-31,35H,3-13,22-25H2,1-2H3
InChIKeyHVEMWGAOECMIHV-UHFFFAOYSA-N
XLogP9.20
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.74
LogP ≤ 59.20
H-Bond Donors ≤ 51
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-heptan-4-yloxyphenyl)phenyl]-1-(9-hydroxynonyl)cyclohexane-1-carbonitrile
CID 67898547
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-(1-hydroxybutoxy)phenyl]phenyl]-1-octylcyclohexane-1-carbonitrile
CID 67898495
6-[1-cyano-3-[4-(4-heptan-4-yloxyphenyl)phenyl]cyclohexyl]hexyl prop-2-enoate
CID 67898147
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
10-[1-cyano-3-[4-(4-pentan-2-yloxyphenyl)phenyl]cyclohexyl]decyl prop-2-enoate
CID 67898772
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
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-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile (CID 67898173) is 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile is CCCC(CCC)Oc1ccc(-c2ccc(C3CCCC(C#N)(CCCCCCCO)C3)cc2)cc1.
What is the InChIKey of 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile?
The InChIKey is HVEMWGAOECMIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO2/c1-3-11-31(12-4-2)36-32-20-18-28(19-21-32)27-14-16-29(17-15-27)30-13-10-23-33(25-30,26-34)22-8-6-5-7-9-24-35/h14-21,30-31,35H,3-13,22-25H2,1-2H3.
What are the key properties of 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile?
3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile has a molecular weight of 489.74 g/mol, XLogP of 9.20, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-heptan-4-yloxyphenyl)phenyl]-1-(7-hydroxyheptyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 67898173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).