3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid

C12H13BrO6 — CID 171867229

IUPAC3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H13BrO6/c1-2-19-12(18)10(15)9(14)7-4-3-6(11(16)17)5-8(7)13/h3-5,9-10,14-15H,2H2,1H3,(H,16,17)
InChIKeyCEVXBRCWWYVJHD-UHFFFAOYSA-N
MW333.13 g/mol
LogP1.10
Rot. Bonds5

About 3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid

3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid (PubChem CID 171867229) has the molecular formula C12H13BrO6 and a molecular weight of 333.13 g/mol. Its IUPAC name is 3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
PubChem CID171867229
Molecular FormulaC12H13BrO6
Molecular Weight333.13 g/mol
Exact Mass331.99
IUPAC Name3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H13BrO6/c1-2-19-12(18)10(15)9(14)7-4-3-6(11(16)17)5-8(7)13/h3-5,9-10,14-15H,2H2,1H3,(H,16,17)
InChIKeyCEVXBRCWWYVJHD-UHFFFAOYSA-N
XLogP1.10
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
CID 171866460
ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171867406
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
CID 171900309
3-bromo-4-pentan-3-ylbenzoic acid
CID 83844939
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid
CID 171875227
ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171867408
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
CID 171866667
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
CID 171866986
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid?
The IUPAC name of 3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid (CID 171867229) is 3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid is CCOC(=O)C(O)C(O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid?
The InChIKey is CEVXBRCWWYVJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO6/c1-2-19-12(18)10(15)9(14)7-4-3-6(11(16)17)5-8(7)13/h3-5,9-10,14-15H,2H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid?
3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid has a molecular weight of 333.13 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid is sourced from PubChem (CID 171867229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).