(2Z)-6-methoxy-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 216497
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2C)OC
• Canonical SMILES: COc1cc2O/C(=C\c3ccc(c(c3OC)OC)OC)/C(=O)c2c(c1)C
• InChI: InChI=1S/C20H20O6/c1-11-8-13(22-2)10-15-17(11)18(21)16(26-15)9-12-6-7-14(23-3)20(25-5)19(12)24-4/h6-10H,1-5H3/b16-9-
• InChIKey: ZLWCCOOVBTZPAR-SXGWCWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-methoxy-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-methoxy-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164272407
• PubChem CID: 8016153

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0850105
• LogD (pH = 7.4): 3.0850105
• Log P: 3.0850105
• Molar Refractivity: 97.9403 cm^3
• Polarizability: 37.12771 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds