(2Z)-6-(2-oxopropoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209687
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)C)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)C)OC
• InChI: InChI=1S/C21H20O7/c1-12(22)11-27-14-5-6-15-17(9-14)28-20(21(15)23)8-13-7-18(25-3)19(26-4)10-16(13)24-2/h5-10H,11H2,1-4H3/b20-8-
• InChIKey: CIUCOGQQCVRXIY-ZBKNUEDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-(2-oxopropoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-(2-oxopropoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265597
• PubChem CID: 1787291

CALCULATED PROPERTIES

• Acid pKa: 18.276054
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.379198
• LogD (pH = 7.4): 2.379198
• Log P: 2.379198
• Molar Refractivity: 102.5348 cm^3
• Polarizability: 39.137756 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