7-(acetyloxy)-8-methoxy-4-oxo-2-phenyl-4H-chromen-5-yl acetate

• ChemBase ID: 304230
• Molecular Formular: C20H16O7
• Molecular Mass: 368.33684
• Monoisotopic Mass: 368.08960285
• SMILES: c1(cc(c2c(c1OC)oc(cc2=O)c1ccccc1)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1c(OC(=O)C)cc(c2c1oc(cc2=O)c1ccccc1)OC(=O)C
• InChI: InChI=1S/C20H16O7/c1-11(21)25-16-10-17(26-12(2)22)19(24-3)20-18(16)14(23)9-15(27-20)13-7-5-4-6-8-13/h4-10H,1-3H3
• InChIKey: MPPVJYIDQFOAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-8-methoxy-4-oxo-2-phenyl-4H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-8-methoxy-4-oxo-2-phenylchromen-5-yl acetate
• Synonyms: NPD; 5,7-Diacetoxy-8-methoxyflavone

Database IDs

• CAS Number: 23246-80-2

CALCULATED PROPERTIES

• Acid pKa: 14.911907
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0242357
• LogD (pH = 7.4): 2.0242357
• Log P: 2.0242357
• Molar Refractivity: 95.6992 cm^3
• Polarizability: 36.698353 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.