5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile

C22H25NO — CID 173349929

IUPAC5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2ccc(CCC3CCCCC3)cc2)cc1C#N
InChIInChI=1S/C22H25NO/c1-24-22-14-13-20(15-21(22)16-23)19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h9-15,17H,2-8H2,1H3
InChIKeyYNJPZDUXMXCWTC-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.75
Rot. Bonds5

About 5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile

5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile (PubChem CID 173349929) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile
PubChem CID173349929
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2ccc(CCC3CCCCC3)cc2)cc1C#N
InChIInChI=1S/C22H25NO/c1-24-22-14-13-20(15-21(22)16-23)19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h9-15,17H,2-8H2,1H3
InChIKeyYNJPZDUXMXCWTC-UHFFFAOYSA-N
XLogP5.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile
CID 173349880
2-bromo-4-[4-(2-cyclohexylethyl)phenyl]-1-methoxybenzene
CID 173349803
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
4-(2-cyclohexylethyl)-1,2-diethoxybenzene
CID 91085338
2-chloro-4-[4-(2-cyclohexylethyl)phenyl]-1-hexoxybenzene
CID 173349932
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
CID 117292810
2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid
CID 46244326
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 65344253
5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile
CID 81396043
2-(cyclohexylmethoxy)-5-(5-methylpyrimidin-2-yl)benzonitrile
CID 173349738

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile (CID 173349929) is 5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile is COc1ccc(-c2ccc(CCC3CCCCC3)cc2)cc1C#N.
What is the InChIKey of 5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile?
The InChIKey is YNJPZDUXMXCWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-24-22-14-13-20(15-21(22)16-23)19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h9-15,17H,2-8H2,1H3.
What are the key properties of 5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile?
5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile has a molecular weight of 319.45 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile is sourced from PubChem (CID 173349929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).