2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile

C17H14ClNO — CID 43334171

IUPAC2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)C(C#N)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H14ClNO/c1-11-3-4-14(9-12(11)2)17(20)16(10-19)13-5-7-15(18)8-6-13/h3-9,16H,1-2H3
InChIKeyDWBJRRZSWPTOSF-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.45
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile

2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile (PubChem CID 43334171) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
PubChem CID43334171
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)C(C#N)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H14ClNO/c1-11-3-4-14(9-12(11)2)17(20)16(10-19)13-5-7-15(18)8-6-13/h3-9,16H,1-2H3
InChIKeyDWBJRRZSWPTOSF-UHFFFAOYSA-N
XLogP4.45
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
CID 107988461
2-(4-chlorophenyl)-3-(5-methylfuran-3-yl)-3-oxopropanenitrile
CID 114820952
3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 81471888
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
CID 82875579
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525107
2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile
CID 62902249
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 82798200
3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525125
3-(4-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334300

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile (CID 43334171) is 2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile is Cc1ccc(C(=O)C(C#N)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of 2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile?
The InChIKey is DWBJRRZSWPTOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO/c1-11-3-4-14(9-12(11)2)17(20)16(10-19)13-5-7-15(18)8-6-13/h3-9,16H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile?
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile has a molecular weight of 283.76 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43334171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).