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

• ChemBase ID: 209597
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c12O/C(=C\c3c(cc(cc3)OC)OC)/C(=O)c1ccc(c2C)OCC(=O)C
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2C)OCC(=O)C
• InChI: InChI=1S/C21H20O6/c1-12(22)11-26-17-8-7-16-20(23)19(27-21(16)13(17)2)9-14-5-6-15(24-3)10-18(14)25-4/h5-10H,11H2,1-4H3/b19-9-
• InChIKey: CETZVZNEAXLWIE-OCKHKDLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265507
• PubChem CID: 1787053

CALCULATED PROPERTIES

• Acid pKa: 18.275751
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0502908
• LogD (pH = 7.4): 3.0502908
• Log P: 3.0502908
• Molar Refractivity: 101.1128 cm^3
• Polarizability: 38.362507 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds