3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid

C17H17ClO2 — CID 82543323

IUPAC3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid
SMILESCc1ccccc1-c1cc(C(C)CC(=O)O)ccc1Cl
InChIInChI=1S/C17H17ClO2/c1-11-5-3-4-6-14(11)15-10-13(7-8-16(15)18)12(2)9-17(19)20/h3-8,10,12H,9H2,1-2H3,(H,19,20)
InChIKeyHNADEFOKJYDXFQ-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.89
Rot. Bonds4

About 3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid

3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid (PubChem CID 82543323) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid
PubChem CID82543323
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid
SMILESCc1ccccc1-c1cc(C(C)CC(=O)O)ccc1Cl
InChIInChI=1S/C17H17ClO2/c1-11-5-3-4-6-14(11)15-10-13(7-8-16(15)18)12(2)9-17(19)20/h3-8,10,12H,9H2,1-2H3,(H,19,20)
InChIKeyHNADEFOKJYDXFQ-UHFFFAOYSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic 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-[4-chloro-3-(2-fluorophenyl)phenyl]butanoic acid
CID 82543264
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
3-(3-chlorophenyl)butanoic acid
CID 71683749
3-[3-(2-fluorophenyl)-4-methoxyphenyl]butanoic acid
CID 82543265
3-[4-fluoro-3-(2-methoxyphenyl)phenyl]butanoic acid
CID 82543204
3-[4-chloro-3-(2-chlorophenyl)phenyl]butan-1-amine
CID 82542679
3-(2-chlorophenyl)butanoic acid
CID 54775987
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
(3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid
CID 176690697
1-chloro-4-(chloromethyl)-2-(2-methylphenyl)benzene
CID 82119405
3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid
CID 84691802

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid?
The IUPAC name of 3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid (CID 82543323) is 3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid?
The canonical SMILES for 3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid is Cc1ccccc1-c1cc(C(C)CC(=O)O)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid?
The InChIKey is HNADEFOKJYDXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-11-5-3-4-6-14(11)15-10-13(7-8-16(15)18)12(2)9-17(19)20/h3-8,10,12H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid?
3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid has a molecular weight of 288.77 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid is sourced from PubChem (CID 82543323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).