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

C13H15BrO4 — CID 134656961

IUPAC2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid
SMILESCCc1ccc(C(O)C(=O)O)c(CC(=O)CBr)c1
InChIInChI=1S/C13H15BrO4/c1-2-8-3-4-11(12(16)13(17)18)9(5-8)6-10(15)7-14/h3-5,12,16H,2,6-7H2,1H3,(H,17,18)
InChIKeyDYXQJUMINSCXIZ-UHFFFAOYSA-N
MW315.16 g/mol
LogP1.87
Rot. Bonds6

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

2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid (PubChem CID 134656961) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid
PubChem CID134656961
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid
SMILESCCc1ccc(C(O)C(=O)O)c(CC(=O)CBr)c1
InChIInChI=1S/C13H15BrO4/c1-2-8-3-4-11(12(16)13(17)18)9(5-8)6-10(15)7-14/h3-5,12,16H,2,6-7H2,1H3,(H,17,18)
InChIKeyDYXQJUMINSCXIZ-UHFFFAOYSA-N
XLogP1.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 51.87
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-bromo-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135741144
2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134640741
2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656155
2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
CID 135741205
1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one
CID 134616896
2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 135741037
2-[5-(3-bromo-2-oxopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656010
2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid
CID 134657953
2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656923
2-[2-(3-bromo-2-oxopropyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657563
2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid
CID 134656532
2-[2-(1-bromo-2-oxopropyl)-5-ethylphenyl]acetic acid
CID 170837279

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid (CID 134656961) is 2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid is CCc1ccc(C(O)C(=O)O)c(CC(=O)CBr)c1.
What is the InChIKey of 2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid?
The InChIKey is DYXQJUMINSCXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-2-8-3-4-11(12(16)13(17)18)9(5-8)6-10(15)7-14/h3-5,12,16H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid?
2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid has a molecular weight of 315.16 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).