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

• ChemBase ID: 212600
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(C(=O)O)C)cc2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(C(=O)O)C
• InChI: InChI=1S/C20H18O7/c1-11(20(22)23)26-14-6-7-15-17(10-14)27-18(19(15)21)8-12-4-5-13(24-2)9-16(12)25-3/h4-11H,1-3H3,(H,22,23)/b18-8-
• InChIKey: LPTIRTCZGPDKLY-LSCVHKIXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268510
• PubChem CID: 6235861

CALCULATED PROPERTIES

• Acid pKa: 2.9200342
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.24113512
• LogD (pH = 7.4): -0.70734054
• Log P: 2.7760081
• Molar Refractivity: 97.0144 cm^3
• Polarizability: 37.07346 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