2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid

• ChemBase ID: 119715
• Molecular Formular: C19H16O7
• Molecular Mass: 356.32614
• Monoisotopic Mass: 356.08960285
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)O
• InChI: InChI=1S/C19H16O7/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)/b17-8-
• InChIKey: OYUZJJUVKBNAII-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
• IUPAC Traditional name: {[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetic acid
• Synonyms: (Z)-2-((2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid

Database IDs

• PubChem SID: 162107750
• PubChem CID: 1794094

CALCULATED PROPERTIES

• Acid pKa: 2.8661556
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.37562013
• LogD (pH = 7.4): -1.2812399
• Log P: 2.207244
• Molar Refractivity: 92.5205 cm^3
• Polarizability: 35.24224 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds