4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile

C29H39NO — CID 21318459

IUPAC4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
SMILESCCCCCCCCCCOC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C29H39NO/c1-2-3-4-5-6-7-8-9-22-31-29-20-18-28(19-21-29)27-16-14-26(15-17-27)25-12-10-24(23-30)11-13-25/h10-17,28-29H,2-9,18-22H2,1H3
InChIKeyKMYUHHYLAYZAEA-UHFFFAOYSA-N
MW417.64 g/mol
LogP8.41
Rot. Bonds12

About 4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile

4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile (PubChem CID 21318459) has the molecular formula C29H39NO and a molecular weight of 417.64 g/mol. Its IUPAC name is 4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
PubChem CID21318459
Molecular FormulaC29H39NO
Molecular Weight417.64 g/mol
Exact Mass417.30
IUPAC Name4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
SMILESCCCCCCCCCCOC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C29H39NO/c1-2-3-4-5-6-7-8-9-22-31-29-20-18-28(19-21-29)27-16-14-26(15-17-27)25-12-10-24(23-30)11-13-25/h10-17,28-29H,2-9,18-22H2,1H3
InChIKeyKMYUHHYLAYZAEA-UHFFFAOYSA-N
XLogP8.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 58.41
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-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile
CID 139865141
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
[4-(4-cyanophenyl)cyclohexyl] octyl carbonate
CID 22755289
4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile
CID 18612138
4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile
CID 21318379
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
[4-(4-cyanophenyl)cyclohexyl] pentanoate
CID 22755319
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[4-(4-butoxycyclohexyl)phenyl]phenyl]-1,2,2,6,6-pentamethylpiperidine
CID 134486503
2-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile
CID 19979963
2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile
CID 19979943
CID 19039151
CID 19039151

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile (CID 21318459) is 4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile is CCCCCCCCCCOC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile?
The InChIKey is KMYUHHYLAYZAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO/c1-2-3-4-5-6-7-8-9-22-31-29-20-18-28(19-21-29)27-16-14-26(15-17-27)25-12-10-24(23-30)11-13-25/h10-17,28-29H,2-9,18-22H2,1H3.
What are the key properties of 4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile?
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile has a molecular weight of 417.64 g/mol, XLogP of 8.41, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile is sourced from PubChem (CID 21318459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).