2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid

C12H13ClO5 — CID 134657408

IUPAC2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1cc(C(O)C(=O)O)ccc1CO
InChIInChI=1S/C12H13ClO5/c1-6(15)10(13)9-4-7(11(16)12(17)18)2-3-8(9)5-14/h2-4,10-11,14,16H,5H2,1H3,(H,17,18)
InChIKeyUJSNDJJFTBNSGE-UHFFFAOYSA-N
MW272.68 g/mol
LogP1.17
Rot. Bonds5

About 2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid

2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134657408) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is 2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
PubChem CID134657408
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1cc(C(O)C(=O)O)ccc1CO
InChIInChI=1S/C12H13ClO5/c1-6(15)10(13)9-4-7(11(16)12(17)18)2-3-8(9)5-14/h2-4,10-11,14,16H,5H2,1H3,(H,17,18)
InChIKeyUJSNDJJFTBNSGE-UHFFFAOYSA-N
XLogP1.17
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic 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

2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269
2-[3-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656857
1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one
CID 130955433
2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929
2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid
CID 134657390
2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657364
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656720
2-[5-(1-chloro-2-oxopropyl)-2-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657863
2-[4-(1-chloro-2-oxopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657586
2-[5-(1-bromo-2-oxopropyl)-2-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 135740720
2-[5-chloro-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656015

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid (CID 134657408) is 2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid is CC(=O)C(Cl)c1cc(C(O)C(=O)O)ccc1CO.
What is the InChIKey of 2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is UJSNDJJFTBNSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c1-6(15)10(13)9-4-7(11(16)12(17)18)2-3-8(9)5-14/h2-4,10-11,14,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 272.68 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).