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

• ChemBase ID: 210185
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12O/C(=C\c3ccc(cc3)OC)/C(=O)c1ccc(c2C)OCC(=O)C
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2C)OCC(=O)C
• InChI: InChI=1S/C20H18O5/c1-12(21)11-24-17-9-8-16-19(22)18(25-20(16)13(17)2)10-14-4-6-15(23-3)7-5-14/h4-10H,11H2,1-3H3/b18-10-
• InChIKey: SQPDMROYZFAUOU-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266095
• PubChem CID: 1790239

CALCULATED PROPERTIES

• Acid pKa: 18.275751
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.207962
• LogD (pH = 7.4): 3.207962
• Log P: 3.207962
• Molar Refractivity: 94.6496 cm^3
• Polarizability: 35.830315 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds