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

C12H12BrClO4 — CID 134656277

IUPAC2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCl)Cc1cc(C(O)C(=O)O)ccc1CBr
InChIInChI=1S/C12H12BrClO4/c13-5-8-2-1-7(11(16)12(17)18)3-9(8)4-10(15)6-14/h1-3,11,16H,4-6H2,(H,17,18)
InChIKeyPFMUISKHYGDMFR-UHFFFAOYSA-N
MW335.58 g/mol
LogP2.05
Rot. Bonds6

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

2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656277) has the molecular formula C12H12BrClO4 and a molecular weight of 335.58 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656277
Molecular FormulaC12H12BrClO4
Molecular Weight335.58 g/mol
Exact Mass333.96
IUPAC Name2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCl)Cc1cc(C(O)C(=O)O)ccc1CBr
InChIInChI=1S/C12H12BrClO4/c13-5-8-2-1-7(11(16)12(17)18)3-9(8)4-10(15)6-14/h1-3,11,16H,4-6H2,(H,17,18)
InChIKeyPFMUISKHYGDMFR-UHFFFAOYSA-N
XLogP2.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118812674
2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656721
3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656260
2-[3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 166641994
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269
2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656278
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[5-chloro-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656021
2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740698
2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118828004
2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657771
2-[2-bromo-5-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656178

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 134656277) is 2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid is O=C(CCl)Cc1cc(C(O)C(=O)O)ccc1CBr.
What is the InChIKey of 2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is PFMUISKHYGDMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO4/c13-5-8-2-1-7(11(16)12(17)18)3-9(8)4-10(15)6-14/h1-3,11,16H,4-6H2,(H,17,18).
What are the key properties of 2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 335.58 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).