7-(acetyloxy)-3,8-dimethoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-5-yl acetate

• ChemBase ID: 304191
• Molecular Formular: C22H20O9
• Molecular Mass: 428.3888
• Monoisotopic Mass: 428.11073222
• SMILES: c1(cc(c2c(c1OC)oc(c(c2=O)OC)c1ccc(cc1)OC)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1)c1oc2c(OC)c(OC(=O)C)cc(c2c(=O)c1OC)OC(=O)C
• InChI: InChI=1S/C22H20O9/c1-11(23)29-15-10-16(30-12(2)24)20(27-4)21-17(15)18(25)22(28-5)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3
• InChIKey: PKVJLPXCFDHGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-3,8-dimethoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-3,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl acetate
• Synonyms: NPD; 5,7-Diacetoxy-3,4',8-trimethoxyflavone

Database IDs

• CAS Number: 5128-43-8

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7325675
• LogD (pH = 7.4): 1.7325675
• Log P: 1.7325675
• Molar Refractivity: 108.881 cm^3
• Polarizability: 41.800415 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder