7-(acetyloxy)-4-oxo-2-phenyl-4H-chromen-5-yl acetate

• ChemBase ID: 304215
• Molecular Formular: C19H14O6
• Molecular Mass: 338.31086
• Monoisotopic Mass: 338.07903817
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccccc1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C19H14O6/c1-11(20)23-14-8-17(24-12(2)21)19-15(22)10-16(25-18(19)9-14)13-6-4-3-5-7-13/h3-10H,1-2H3
• InChIKey: FAVULDRRJPCIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-4-oxo-2-phenyl-4H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-4-oxo-2-phenylchromen-5-yl acetate
• Synonyms: NPD; 5,7-Diacetoxyflavone

Database IDs

• CAS Number: 6665-78-7

CALCULATED PROPERTIES

• Acid pKa: 15.053777
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.181907
• LogD (pH = 7.4): 2.181907
• Log P: 2.181907
• Molar Refractivity: 89.236 cm^3
• Polarizability: 34.15381 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder