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

• ChemBase ID: 201924
• 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(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C21H20O8/c1-24-17-8-12(9-18(25-2)21(17)27-4)7-16-20(23)14-6-5-13(10-15(14)29-16)28-11-19(22)26-3/h5-10H,11H2,1-4H3/b16-7-
• InChIKey: ZVWWCGYDZSJEST-APSNUPSMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257834
• PubChem CID: 1762536

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1954665
• LogD (pH = 7.4): 2.1954665
• Log P: 2.1954665
• Molar Refractivity: 103.7528 cm^3
• Polarizability: 39.863983 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds