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

• ChemBase ID: 201287
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: COc1ccc(c(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C20H18O7/c1-11(21)26-13-6-7-14-16(10-13)27-17(18(14)22)9-12-5-8-15(23-2)20(25-4)19(12)24-3/h5-10H,1-4H3/b17-9-
• InChIKey: SSRLVLUCPJDKRZ-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257197
• PubChem CID: 1759519

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3365214
• LogD (pH = 7.4): 2.3365214
• Log P: 2.3365214
• Molar Refractivity: 97.5683 cm^3
• Polarizability: 37.301403 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