3-chloro-2-oxo-4-phenylbutanoic acid

C10H9ClO3 — CID 165024954

IUPAC3-chloro-2-oxo-4-phenylbutanoic acid
SMILESO=C(O)C(=O)C(Cl)Cc1ccccc1
InChIInChI=1S/C10H9ClO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)
InChIKeyLSRHASVGZKRFPU-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.49
Rot. Bonds4

About 3-chloro-2-oxo-4-phenylbutanoic acid

3-chloro-2-oxo-4-phenylbutanoic acid (PubChem CID 165024954) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 3-chloro-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-chloro-2-oxo-4-phenylbutanoic acid
PubChem CID165024954
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name3-chloro-2-oxo-4-phenylbutanoic acid
SMILESO=C(O)C(=O)C(Cl)Cc1ccccc1
InChIInChI=1S/C10H9ClO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)
InChIKeyLSRHASVGZKRFPU-UHFFFAOYSA-N
XLogP1.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
3-chloro-2-methylidene-4-phenylbutanoic acid
CID 23372429
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
2-chloro-4,4-dimethyl-1-phenylpentan-3-one
CID 82184980
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
(2S)-2,3-diphenylpropanoic acid
CID 737125
4-chloro-2-methyl-1-phenylpentan-3-one
CID 15444575
(2S)-2-chloro-3-phenyl-N,N-di(propan-2-yl)propanamide
CID 15533413
3-chloro-4-phenylbutanoic acid
CID 22472024
(2S)-2,3-diphenylpropanoate
CID 6993748
1-chloro-2-phenylethanol;hydrochloride
CID 174648603
methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
CID 163483257

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-chloro-2-oxo-4-phenylbutanoic acid (CID 165024954) is 3-chloro-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-chloro-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-chloro-2-oxo-4-phenylbutanoic acid is O=C(O)C(=O)C(Cl)Cc1ccccc1.
What is the InChIKey of 3-chloro-2-oxo-4-phenylbutanoic acid?
The InChIKey is LSRHASVGZKRFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14).
What are the key properties of 3-chloro-2-oxo-4-phenylbutanoic acid?
3-chloro-2-oxo-4-phenylbutanoic acid has a molecular weight of 212.63 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 165024954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).