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

C11H10BrClO4 — CID 118828004

IUPAC2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCl)Cc1cc(Br)ccc1C(O)C(=O)O
InChIInChI=1S/C11H10BrClO4/c12-7-1-2-9(10(15)11(16)17)6(3-7)4-8(14)5-13/h1-3,10,15H,4-5H2,(H,16,17)
InChIKeyWQIHFYUHGKLEFB-UHFFFAOYSA-N
MW321.55 g/mol
LogP1.92
Rot. Bonds5

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

2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 118828004) has the molecular formula C11H10BrClO4 and a molecular weight of 321.55 g/mol. Its IUPAC name is 2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID118828004
Molecular FormulaC11H10BrClO4
Molecular Weight321.55 g/mol
Exact Mass319.95
IUPAC Name2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCl)Cc1cc(Br)ccc1C(O)C(=O)O
InChIInChI=1S/C11H10BrClO4/c12-7-1-2-9(10(15)11(16)17)6(3-7)4-8(14)5-13/h1-3,10,15H,4-5H2,(H,16,17)
InChIKeyWQIHFYUHGKLEFB-UHFFFAOYSA-N
XLogP1.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 51.92
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-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657587
2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656204
2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656721
2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid
CID 134656543
2-[2-bromo-5-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656178
2-[5-chloro-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656021
1-(5-bromo-2-methylphenyl)-3-chloropropan-2-one
CID 130766659
2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657771
2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid
CID 134657772
2-[2-(3-chloro-2-oxopropyl)-5-methoxyphenyl]-2-hydroxyacetic acid
CID 134657665
2-[5-bromo-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740676
2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656277

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 118828004) is 2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid is O=C(CCl)Cc1cc(Br)ccc1C(O)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is WQIHFYUHGKLEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO4/c12-7-1-2-9(10(15)11(16)17)6(3-7)4-8(14)5-13/h1-3,10,15H,4-5H2,(H,16,17).
What are the key properties of 2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 321.55 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118828004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).