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

• ChemBase ID: 200954
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: COc1ccc(c(c1)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C19H16O6/c1-11(20)24-14-6-7-15-17(10-14)25-18(19(15)21)8-12-4-5-13(22-2)9-16(12)23-3/h4-10H,1-3H3/b18-8-
• InChIKey: OZCOGOPKYUDWJD-LSCVHKIXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256864
• PubChem CID: 1806046

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4941928
• LogD (pH = 7.4): 2.4941928
• Log P: 2.4941928
• Molar Refractivity: 91.1051 cm^3
• Polarizability: 34.75849 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