3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid

C13H15BrO6 — CID 171898518

IUPAC3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
SMILESCCOC(=O)CC(O)C(O)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H15BrO6/c1-2-20-11(16)6-10(15)12(17)7-3-8(13(18)19)5-9(14)4-7/h3-5,10,12,15,17H,2,6H2,1H3,(H,18,19)
InChIKeySVJILWFMKWYBRT-UHFFFAOYSA-N
MW347.16 g/mol
LogP1.49
Rot. Bonds6

About 3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid

3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid (PubChem CID 171898518) has the molecular formula C13H15BrO6 and a molecular weight of 347.16 g/mol. Its IUPAC name is 3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
PubChem CID171898518
Molecular FormulaC13H15BrO6
Molecular Weight347.16 g/mol
Exact Mass346.01
IUPAC Name3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
SMILESCCOC(=O)CC(O)C(O)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H15BrO6/c1-2-20-11(16)6-10(15)12(17)7-3-8(13(18)19)5-9(14)4-7/h3-5,10,12,15,17H,2,6H2,1H3,(H,18,19)
InChIKeySVJILWFMKWYBRT-UHFFFAOYSA-N
XLogP1.49
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid
CID 170825091
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897496
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171898443
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
ethyl 4-[3-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutanoate
CID 171897778
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
CID 171897396
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898499

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid?
The IUPAC name of 3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid (CID 171898518) is 3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid?
The canonical SMILES for 3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid is CCOC(=O)CC(O)C(O)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid?
The InChIKey is SVJILWFMKWYBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO6/c1-2-20-11(16)6-10(15)12(17)7-3-8(13(18)19)5-9(14)4-7/h3-5,10,12,15,17H,2,6H2,1H3,(H,18,19).
What are the key properties of 3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid?
3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid has a molecular weight of 347.16 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid is sourced from PubChem (CID 171898518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).