(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate

• ChemBase ID: 210530
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c1ccc(c2C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1OC)/C=C/1\Oc2c(C1=O)ccc(c2C)OC(=O)C
• InChI: InChI=1S/C20H18O6/c1-11-15(25-12(2)21)8-6-14-19(22)18(26-20(11)14)10-13-5-7-16(23-3)17(9-13)24-4/h5-10H,1-4H3/b18-10-
• InChIKey: UMFCGDJGYCUKFH-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate
• IUPAC Traditional name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl acetate

Database IDs

• PubChem SID: 164266440
• PubChem CID: 1793225

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0076141
• LogD (pH = 7.4): 3.0076141
• Log P: 3.0076141
• Molar Refractivity: 96.1463 cm^3
• Polarizability: 36.52112 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds