3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 304150
• Molecular Formular: C17H14O7
• Molecular Mass: 330.28886
• Monoisotopic Mass: 330.07395279
• SMILES: c1(cc(c2c(c1OC)oc(c(c2=O)O)c1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)c1oc2c(OC)c(O)cc(c2c(=O)c1O)O
• InChI: InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3
• InChIKey: HLSIOUXODPWHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: prudomestin
• Synonyms: 3,5,7-Trihydroxy-4',8-dimethoxyflavone; Prudomestin

Database IDs

• CAS Number: 3443-28-5

CALCULATED PROPERTIES

• Acid pKa: 6.9028525
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.4313593
• LogD (pH = 7.4): 1.8101737
• Log P: 2.4480877
• Molar Refractivity: 85.8268 cm^3
• Polarizability: 32.208668 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow cryst.

Product Information

• Purity: 97.0