(2Z)-6-(2-oxopropoxy)-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 207942
• Molecular Formular: C18H14O4
• Molecular Mass: 294.30136
• Monoisotopic Mass: 294.08920893
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OCC(=O)C)cc2
• Canonical SMILES: CC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C18H14O4/c1-12(19)11-21-14-7-8-15-16(10-14)22-17(18(15)20)9-13-5-3-2-4-6-13/h2-10H,11H2,1H3/b17-9-
• InChIKey: BKSZWXPJXOINTH-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263852
• PubChem CID: 1781921

CALCULATED PROPERTIES

• Acid pKa: 18.276054
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.852212
• LogD (pH = 7.4): 2.852212
• Log P: 2.852212
• Molar Refractivity: 83.1452 cm^3
• Polarizability: 31.54128 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds