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

C14H15BrO6 — CID 134640741

IUPAC2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)c1ccc(C(O)C(=O)O)c(CC(=O)CBr)c1
InChIInChI=1S/C14H15BrO6/c1-2-21-14(20)8-3-4-11(12(17)13(18)19)9(5-8)6-10(16)7-15/h3-5,12,17H,2,6-7H2,1H3,(H,18,19)
InChIKeyYBJIPGQVAOHUGI-UHFFFAOYSA-N
MW359.17 g/mol
LogP1.49
Rot. Bonds7

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

2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid (PubChem CID 134640741) has the molecular formula C14H15BrO6 and a molecular weight of 359.17 g/mol. Its IUPAC name is 2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid
PubChem CID134640741
Molecular FormulaC14H15BrO6
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Name2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)c1ccc(C(O)C(=O)O)c(CC(=O)CBr)c1
InChIInChI=1S/C14H15BrO6/c1-2-21-14(20)8-3-4-11(12(17)13(18)19)9(5-8)6-10(16)7-15/h3-5,12,17H,2,6-7H2,1H3,(H,18,19)
InChIKeyYBJIPGQVAOHUGI-UHFFFAOYSA-N
XLogP1.49
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethylphenyl]-2-hydroxyacetic acid
CID 134656961
2-[2-(3-bromo-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135741144
2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134642364
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
CID 135741205
2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656923
ethyl 4-(bromomethyl)-3-(3-chloro-2-oxopropyl)benzoate
CID 134648844
ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
CID 134640837
ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
CID 134644424
2-[2-(3-bromo-2-oxopropyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657563
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid (CID 134640741) is 2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid is CCOC(=O)c1ccc(C(O)C(=O)O)c(CC(=O)CBr)c1.
What is the InChIKey of 2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid?
The InChIKey is YBJIPGQVAOHUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO6/c1-2-21-14(20)8-3-4-11(12(17)13(18)19)9(5-8)6-10(16)7-15/h3-5,12,17H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid?
2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid has a molecular weight of 359.17 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134640741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).