4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile

C26H33NO — CID 21318420

IUPAC4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
SMILESCCCCCC(C)Oc1ccc(C2CCC(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C26H33NO/c1-3-4-5-6-20(2)28-26-17-15-25(16-18-26)24-13-11-23(12-14-24)22-9-7-21(19-27)8-10-22/h7-10,15-18,20,23-24H,3-6,11-14H2,1-2H3
InChIKeyQUWBHPSTZBOWJD-UHFFFAOYSA-N
MW375.56 g/mol
LogP7.35
Rot. Bonds8

About 4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile

4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile (PubChem CID 21318420) has the molecular formula C26H33NO and a molecular weight of 375.56 g/mol. Its IUPAC name is 4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
PubChem CID21318420
Molecular FormulaC26H33NO
Molecular Weight375.56 g/mol
Exact Mass375.26
IUPAC Name4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
SMILESCCCCCC(C)Oc1ccc(C2CCC(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C26H33NO/c1-3-4-5-6-20(2)28-26-17-15-25(16-18-26)24-13-11-23(12-14-24)22-9-7-21(19-27)8-10-22/h7-10,15-18,20,23-24H,3-6,11-14H2,1-2H3
InChIKeyQUWBHPSTZBOWJD-UHFFFAOYSA-N
XLogP7.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile
CID 21318431
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid
CID 141405915
4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile
CID 57048953
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
CID 70529932
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
4-[4-(1-bromohexoxy)phenyl]benzonitrile
CID 163213630
4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile
CID 21318379
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile
CID 19979943

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile (CID 21318420) is 4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile is CCCCCC(C)Oc1ccc(C2CCC(c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile?
The InChIKey is QUWBHPSTZBOWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO/c1-3-4-5-6-20(2)28-26-17-15-25(16-18-26)24-13-11-23(12-14-24)22-9-7-21(19-27)8-10-22/h7-10,15-18,20,23-24H,3-6,11-14H2,1-2H3.
What are the key properties of 4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile?
4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile has a molecular weight of 375.56 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 21318420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).