6,7-dimethoxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 185145
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)c1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2CC(=O)c1ccccc1
• InChI: InChI=1S/C18H16O5/c1-21-14-9-8-12-15(23-18(20)16(12)17(14)22-2)10-13(19)11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3
• InChIKey: IJHZPRZNAVIWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3-(2-oxo-2-phenylethyl)-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164241055
• PubChem CID: 2864811

CALCULATED PROPERTIES

• Acid pKa: 13.893265
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7416098
• LogD (pH = 7.4): 2.7416096
• Log P: 2.7416098
• Molar Refractivity: 83.8356 cm^3
• Polarizability: 32.395855 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