3-(2-chlorophenyl)butanoic acid

C10H11ClO2 — CID 54775987

IUPAC3-(2-chlorophenyl)butanoic acid
SMILESCC(CC(=O)O)c1ccccc1Cl
InChIInChI=1S/C10H11ClO2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyCKWWFOQNAJIDND-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.92
Rot. Bonds3

About 3-(2-chlorophenyl)butanoic acid

3-(2-chlorophenyl)butanoic acid (PubChem CID 54775987) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 3-(2-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)butanoic acid
PubChem CID54775987
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name3-(2-chlorophenyl)butanoic acid
SMILESCC(CC(=O)O)c1ccccc1Cl
InChIInChI=1S/C10H11ClO2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyCKWWFOQNAJIDND-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-(2-chlorophenyl)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-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid
CID 84694038
(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
3-naphthalen-1-ylbutanoic acid
CID 43211329
CID 167634596
CID 167634596
acetic acid;(3R)-3-(2-aminophenyl)butanoic acid
CID 67106940
2-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62984778
2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82092999
N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide
CID 78773468
3-(2-chlorophenyl)-2-methylbutanoic acid
CID 81008605
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167
5-(2-chlorophenyl)hexane-2,3-diol
CID 83924274
(2S,3R)-2-(2-chlorophenyl)-3-hydroxybutanoic acid
CID 156875772

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)butanoic acid?
The IUPAC name of 3-(2-chlorophenyl)butanoic acid (CID 54775987) is 3-(2-chlorophenyl)butanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)butanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)butanoic acid is CC(CC(=O)O)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)butanoic acid?
The InChIKey is CKWWFOQNAJIDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3,(H,12,13).
What are the key properties of 3-(2-chlorophenyl)butanoic acid?
3-(2-chlorophenyl)butanoic acid has a molecular weight of 198.65 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)butanoic acid is sourced from PubChem (CID 54775987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).