5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid

C13H13BrO6 — CID 54854349

IUPAC5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid
SMILESCCOC(=O)CCC(=O)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H13BrO6/c1-2-19-11(15)5-6-12(16)20-10-4-3-8(14)7-9(10)13(17)18/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyBNYQENYARVRIPX-UHFFFAOYSA-N
MW345.15 g/mol
LogP2.40
Rot. Bonds6

About 5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid

5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid (PubChem CID 54854349) has the molecular formula C13H13BrO6 and a molecular weight of 345.15 g/mol. Its IUPAC name is 5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid
PubChem CID54854349
Molecular FormulaC13H13BrO6
Molecular Weight345.15 g/mol
Exact Mass343.99
IUPAC Name5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid
SMILESCCOC(=O)CCC(=O)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H13BrO6/c1-2-19-11(15)5-6-12(16)20-10-4-3-8(14)7-9(10)13(17)18/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyBNYQENYARVRIPX-UHFFFAOYSA-N
XLogP2.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyl-4-bromophenyl) ethyl carbonate
CID 53429860
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
CID 83136096
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
5-bromo-2-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 62074886
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate
CID 62942372
ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid?
The IUPAC name of 5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid (CID 54854349) is 5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid?
The canonical SMILES for 5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid is CCOC(=O)CCC(=O)Oc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid?
The InChIKey is BNYQENYARVRIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO6/c1-2-19-11(15)5-6-12(16)20-10-4-3-8(14)7-9(10)13(17)18/h3-4,7H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid?
5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid has a molecular weight of 345.15 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid is sourced from PubChem (CID 54854349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).