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

• ChemBase ID: 208673
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c1ccc(c2C)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1C)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C21H20O7/c1-12-15(27-11-19(22)26-4)8-6-14-20(23)18(28-21(12)14)10-13-5-7-16(24-2)17(9-13)25-3/h5-10H,11H2,1-4H3/b18-10-
• InChIKey: ZDMAWEWIQYWSQN-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264583
• PubChem CID: 1784966

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8665593
• LogD (pH = 7.4): 2.8665593
• Log P: 2.8665593
• Molar Refractivity: 102.3308 cm^3
• Polarizability: 39.07974 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds