4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile

C22H21N — CID 59875355

IUPAC4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
SMILESCC1CCC(c2ccc(C#Cc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C22H21N/c1-17-2-12-21(13-3-17)22-14-10-19(11-15-22)5-4-18-6-8-20(16-23)9-7-18/h6-11,14-15,17,21H,2-3,12-13H2,1H3
InChIKeyJDQYQTSXJPZVGX-UHFFFAOYSA-N
MW299.42 g/mol
LogP5.25
Rot. Bonds1

About 4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile

4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile (PubChem CID 59875355) has the molecular formula C22H21N and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
PubChem CID59875355
Molecular FormulaC22H21N
Molecular Weight299.42 g/mol
Exact Mass299.17
IUPAC Name4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
SMILESCC1CCC(c2ccc(C#Cc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C22H21N/c1-17-2-12-21(13-3-17)22-14-10-19(11-15-22)5-4-18-6-8-20(16-23)9-7-18/h6-11,14-15,17,21H,2-3,12-13H2,1H3
InChIKeyJDQYQTSXJPZVGX-UHFFFAOYSA-N
XLogP5.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylcyclohexyl)benzonitrile
CID 18464047
[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
CID 146262167
1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 58933295
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
1-methoxy-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 159401504
5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 21360235
4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837440
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912548

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile (CID 59875355) is 4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile is CC1CCC(c2ccc(C#Cc3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile?
The InChIKey is JDQYQTSXJPZVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N/c1-17-2-12-21(13-3-17)22-14-10-19(11-15-22)5-4-18-6-8-20(16-23)9-7-18/h6-11,14-15,17,21H,2-3,12-13H2,1H3.
What are the key properties of 4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile?
4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile has a molecular weight of 299.42 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 59875355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).