2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoic acid

• ChemBase ID: 211999
• Molecular Formular: C21H20O8
• Molecular Mass: 400.3787
• Monoisotopic Mass: 400.1158176
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(C(=O)O)C)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(C(=O)O)C)cc(c1OC)OC
• InChI: InChI=1S/C21H20O8/c1-11(21(23)24)28-13-5-6-14-15(10-13)29-16(19(14)22)7-12-8-17(25-2)20(27-4)18(9-12)26-3/h5-11H,1-4H3,(H,23,24)/b16-7-
• InChIKey: FGRQNPJGWNVTSN-APSNUPSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoic acid
• IUPAC Traditional name: 2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}propanoic acid

Database IDs

• PubChem SID: 164267909
• PubChem CID: 6217398

CALCULATED PROPERTIES

• Acid pKa: 2.9334948
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.09554808
• LogD (pH = 7.4): -0.8636367
• Log P: 2.618337
• Molar Refractivity: 103.4776 cm^3
• Polarizability: 39.62022 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds