(3E)-4-(2-methoxyphenyl)-2-oxobut-3-enoic acid

• ChemBase ID: 6241
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: O=C(C(=O)O)/C=C/c1ccccc1OC
• Canonical SMILES: COc1ccccc1/C=C/C(=O)C(=O)O
• InChI: InChI=1S/C11H10O4/c1-15-10-5-3-2-4-8(10)6-7-9(12)11(13)14/h2-7H,1H3,(H,13,14)/b7-6+
• InChIKey: QGTBUESLYPYXRT-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(2-methoxyphenyl)-2-oxobut-3-enoic acid
• IUPAC Traditional name: (3E)-4-(2-methoxyphenyl)-2-oxobut-3-enoic acid
• Synonyms: 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID

Database IDs

• PubChem SID: 99445108; 160969666
• PubChem CID: 46937166

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.02938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16809182
• LogD (pH = 7.4): -1.2033644
• Log P: 2.2676346
• Molar Refractivity: 54.8691 cm^3
• Polarizability: 20.656322 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.88
• LOG S: -2.86
• Solubility (Water): 2.84e-01 g/l

DETAILS

DrugBank - DB08637

Drug information: experimental