4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile

C23H27NO — CID 21318379

IUPAC4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile
SMILESCCC(C)OC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C23H27NO/c1-3-17(2)25-23-14-12-22(13-15-23)21-10-8-20(9-11-21)19-6-4-18(16-24)5-7-19/h4-11,17,22-23H,3,12-15H2,1-2H3
InChIKeyFNNHBBBLNRIKDH-UHFFFAOYSA-N
MW333.48 g/mol
LogP6.07
Rot. Bonds5

About 4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile

4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile (PubChem CID 21318379) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile
PubChem CID21318379
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile
SMILESCCC(C)OC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C23H27NO/c1-3-17(2)25-23-14-12-22(13-15-23)21-10-8-20(9-11-21)19-6-4-18(16-24)5-7-19/h4-11,17,22-23H,3,12-15H2,1-2H3
InChIKeyFNNHBBBLNRIKDH-UHFFFAOYSA-N
XLogP6.07
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
4-[4-(3-methylpentyl)cyclohexyl]benzonitrile
CID 22755305
4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
CID 21318420
4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile
CID 21052969
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
[4-(4-cyanophenyl)cyclohexyl] pentanoate
CID 22755319
4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile
CID 21318431
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
[4-(4-cyanophenyl)cyclohexyl] octyl carbonate
CID 22755289
4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile
CID 67858965

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile (CID 21318379) is 4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile is CCC(C)OC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile?
The InChIKey is FNNHBBBLNRIKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-3-17(2)25-23-14-12-22(13-15-23)21-10-8-20(9-11-21)19-6-4-18(16-24)5-7-19/h4-11,17,22-23H,3,12-15H2,1-2H3.
What are the key properties of 4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile?
4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile has a molecular weight of 333.48 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile is sourced from PubChem (CID 21318379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).