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

• ChemBase ID: 199869
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C19H16O6/c1-11(20)24-13-7-8-14-16(10-13)25-17(18(14)21)9-12-5-4-6-15(22-2)19(12)23-3/h4-10H,1-3H3/b17-9-
• InChIKey: OTROMGVUMSJIEG-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255779
• PubChem CID: 1756489

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: 34.760708 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