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

C13H15BrO5 — CID 134656923

IUPAC2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
SMILESCCOc1cc(C(O)C(=O)O)ccc1CC(=O)CBr
InChIInChI=1S/C13H15BrO5/c1-2-19-11-6-9(12(16)13(17)18)4-3-8(11)5-10(15)7-14/h3-4,6,12,16H,2,5,7H2,1H3,(H,17,18)
InChIKeyCGXJMWIHDPWLEX-UHFFFAOYSA-N
MW331.16 g/mol
LogP1.71
Rot. Bonds7

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

2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid (PubChem CID 134656923) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is 2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
PubChem CID134656923
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
SMILESCCOc1cc(C(O)C(=O)O)ccc1CC(=O)CBr
InChIInChI=1S/C13H15BrO5/c1-2-19-11-6-9(12(16)13(17)18)4-3-8(11)5-10(15)7-14/h3-4,6,12,16H,2,5,7H2,1H3,(H,17,18)
InChIKeyCGXJMWIHDPWLEX-UHFFFAOYSA-N
XLogP1.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one
CID 134616696
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929
2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 134656961
2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 135740807
2-[3-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656857
2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134640741
1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one
CID 134616284
2-[2-(3-bromo-2-oxopropyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657563
2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656277
2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134656949
ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate
CID 134644452

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid (CID 134656923) is 2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid is CCOc1cc(C(O)C(=O)O)ccc1CC(=O)CBr.
What is the InChIKey of 2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid?
The InChIKey is CGXJMWIHDPWLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5/c1-2-19-11-6-9(12(16)13(17)18)4-3-8(11)5-10(15)7-14/h3-4,6,12,16H,2,5,7H2,1H3,(H,17,18).
What are the key properties of 2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid?
2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid has a molecular weight of 331.16 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).