(2Z)-2-(2H-chromen-3-ylmethylidene)-6-(2-oxopropoxy)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209229
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OCC(=O)C)cc2
• Canonical SMILES: CC(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C21H16O5/c1-13(22)11-24-16-6-7-17-19(10-16)26-20(21(17)23)9-14-8-15-4-2-3-5-18(15)25-12-14/h2-10H,11-12H2,1H3/b20-9-
• InChIKey: FGENBQSUPIZBTG-UKWGHVSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-(2-oxopropoxy)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-(2-oxopropoxy)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265139
• PubChem CID: 1785964

CALCULATED PROPERTIES

• Acid pKa: 18.276054
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7029235
• LogD (pH = 7.4): 2.7029235
• Log P: 2.7029235
• Molar Refractivity: 97.7224 cm^3
• Polarizability: 36.78021 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds