2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile

C17H16ClNO — CID 82137183

IUPAC2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile
SMILESCc1ccccc1OCCC(C#N)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO/c1-13-5-2-3-8-17(13)20-10-9-15(12-19)14-6-4-7-16(18)11-14/h2-8,11,15H,9-10H2,1H3
InChIKeySULPWFFVTXGORU-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.72
Rot. Bonds5

About 2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile

2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile (PubChem CID 82137183) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile
PubChem CID82137183
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile
SMILESCc1ccccc1OCCC(C#N)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO/c1-13-5-2-3-8-17(13)20-10-9-15(12-19)14-6-4-7-16(18)11-14/h2-8,11,15H,9-10H2,1H3
InChIKeySULPWFFVTXGORU-UHFFFAOYSA-N
XLogP4.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
CID 82136950
2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile
CID 82137068
3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile
CID 82137731
4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137559
4-(2-ethoxyphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137578
3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile
CID 82137729
4-(2-fluorophenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137552
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22682440
3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
CID 82137720
4-(2,5-dimethylphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137686
2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile
CID 82137092

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile (CID 82137183) is 2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile is Cc1ccccc1OCCC(C#N)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile?
The InChIKey is SULPWFFVTXGORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-13-5-2-3-8-17(13)20-10-9-15(12-19)14-6-4-7-16(18)11-14/h2-8,11,15H,9-10H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile?
2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile has a molecular weight of 285.77 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile is sourced from PubChem (CID 82137183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).