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

• ChemBase ID: 213240
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(C(=O)O)C)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(C(=O)O)C
• InChI: InChI=1S/C20H18O7/c1-11(20(22)23)26-13-5-6-14-16(10-13)27-18(19(14)21)9-12-4-7-15(24-2)17(8-12)25-3/h4-11H,1-3H3,(H,22,23)/b18-9-
• InChIKey: XQYKDGBFLDCEIC-NVMNQCDNSA-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}propanoic acid
• IUPAC Traditional name: 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}propanoic acid

Database IDs

• PubChem SID: 164269150
• PubChem CID: 6236100

CALCULATED PROPERTIES

• Acid pKa: 2.944187
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.26284367
• LogD (pH = 7.4): -0.70484555
• Log P: 2.7760081
• Molar Refractivity: 97.0144 cm^3
• Polarizability: 37.073452 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