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

• ChemBase ID: 216342
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2C)OC(=O)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C/1\Oc2c(C1=O)c(C)cc(c2)OC(=O)C
• InChI: InChI=1S/C21H20O7/c1-11-6-14(27-12(2)22)10-15-19(11)20(23)16(28-15)7-13-8-17(24-3)21(26-5)18(9-13)25-4/h6-10H,1-5H3/b16-7-
• InChIKey: SGKDGCNJIDYBQV-APSNUPSMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272252
• PubChem CID: 8016029

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.849943
• LogD (pH = 7.4): 2.849943
• Log P: 2.849943
• Molar Refractivity: 102.6095 cm^3
• Polarizability: 39.060005 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds