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

• ChemBase ID: 208738
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCC(=O)C)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)C
• InChI: InChI=1S/C19H16O5/c1-12(20)11-23-15-6-7-16-17(10-15)24-18(19(16)21)9-13-4-3-5-14(8-13)22-2/h3-10H,11H2,1-2H3/b18-9-
• InChIKey: YYHOEVASHDHJBD-NVMNQCDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264648
• PubChem CID: 1785160

CALCULATED PROPERTIES

• Acid pKa: 18.276054
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6945405
• LogD (pH = 7.4): 2.6945405
• Log P: 2.6945405
• Molar Refractivity: 89.6084 cm^3
• Polarizability: 34.06633 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