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

C12H12BrClO4 — CID 134656269

IUPAC2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1cc(C(O)C(=O)O)ccc1CBr
InChIInChI=1S/C12H12BrClO4/c1-6(15)10(14)9-4-7(11(16)12(17)18)2-3-8(9)5-13/h2-4,10-11,16H,5H2,1H3,(H,17,18)
InChIKeyLVLNBRGSQBRENS-UHFFFAOYSA-N
MW335.58 g/mol
LogP2.57
Rot. Bonds5

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

2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656269) has the molecular formula C12H12BrClO4 and a molecular weight of 335.58 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656269
Molecular FormulaC12H12BrClO4
Molecular Weight335.58 g/mol
Exact Mass333.96
IUPAC Name2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1cc(C(O)C(=O)O)ccc1CBr
InChIInChI=1S/C12H12BrClO4/c1-6(15)10(14)9-4-7(11(16)12(17)18)2-3-8(9)5-13/h2-4,10-11,16H,5H2,1H3,(H,17,18)
InChIKeyLVLNBRGSQBRENS-UHFFFAOYSA-N
XLogP2.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)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-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657408
2-[2-(bromomethyl)-5-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656336
2-[3-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656857
2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740698
2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929
1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
CID 118826731
2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656277
3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656260
2-[5-(1-bromo-2-oxopropyl)-2-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 135740720
1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one
CID 131117385
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657364

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 134656269) is 2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid is CC(=O)C(Cl)c1cc(C(O)C(=O)O)ccc1CBr.
What is the InChIKey of 2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is LVLNBRGSQBRENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO4/c1-6(15)10(14)9-4-7(11(16)12(17)18)2-3-8(9)5-13/h2-4,10-11,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 335.58 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).