(2Z)-7-methyl-6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 208777
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OCC(=O)C
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OCC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C22H22O7/c1-12(23)11-28-16-7-6-15-20(24)17(29-21(15)13(16)2)8-14-9-18(25-3)22(27-5)19(10-14)26-4/h6-10H,11H2,1-5H3/b17-8-
• InChIKey: SAUGYWKQUYESGP-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-7-methyl-6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-7-methyl-6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164264687
• PubChem CID: 1785268

CALCULATED PROPERTIES

• Acid pKa: 18.275751
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.8926194
• LogD (pH = 7.4): 2.8926194
• Log P: 2.8926194
• Molar Refractivity: 107.576 cm^3
• Polarizability: 40.90027 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