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

• ChemBase ID: 209540
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)C)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)C
• InChI: InChI=1S/C20H18O6/c1-12(21)11-25-14-5-6-15-17(10-14)26-19(20(15)22)9-13-4-7-16(23-2)18(8-13)24-3/h4-10H,11H2,1-3H3/b19-9-
• InChIKey: YLFVSPQNLQQHRG-OCKHKDLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265450
• PubChem CID: 1786901

CALCULATED PROPERTIES

• Acid pKa: 18.276054
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5368693
• LogD (pH = 7.4): 2.5368693
• Log P: 2.5368693
• Molar Refractivity: 96.0716 cm^3
• Polarizability: 36.59934 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