2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid

C18H16ClNO3 — CID 68686694

IUPAC2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid
SMILESCOc1ccccc1C(C#N)c1cc(Cl)ccc1C(C)C(=O)O
InChIInChI=1S/C18H16ClNO3/c1-11(18(21)22)13-8-7-12(19)9-15(13)16(10-20)14-5-3-4-6-17(14)23-2/h3-9,11,16H,1-2H3,(H,21,22)
InChIKeyOJFVBWPQMFSKNZ-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.19
Rot. Bonds5

About 2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid

2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid (PubChem CID 68686694) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid
PubChem CID68686694
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid
SMILESCOc1ccccc1C(C#N)c1cc(Cl)ccc1C(C)C(=O)O
InChIInChI=1S/C18H16ClNO3/c1-11(18(21)22)13-8-7-12(19)9-15(13)16(10-20)14-5-3-4-6-17(14)23-2/h3-9,11,16H,1-2H3,(H,21,22)
InChIKeyOJFVBWPQMFSKNZ-UHFFFAOYSA-N
XLogP4.19
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid 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-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812
2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
CID 79693963
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301
2-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylacetic acid
CID 155933420
3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870123
2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
CID 82089067
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117315216
(2,5-dichlorophenyl)-(2-methoxyphenyl)methanol
CID 61082800
3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334299
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride
CID 171260205
2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
CID 82083990

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid (CID 68686694) is 2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid is COc1ccccc1C(C#N)c1cc(Cl)ccc1C(C)C(=O)O.
What is the InChIKey of 2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid?
The InChIKey is OJFVBWPQMFSKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-11(18(21)22)13-8-7-12(19)9-15(13)16(10-20)14-5-3-4-6-17(14)23-2/h3-9,11,16H,1-2H3,(H,21,22).
What are the key properties of 2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid?
2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid has a molecular weight of 329.78 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 68686694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).