7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one

• ChemBase ID: 125503
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: COc1c2c(cc(c1)O)occ(c2=O)c1ccc(cc1)O
• Canonical SMILES: COc1cc(O)cc2c1c(=O)c(co2)c1ccc(cc1)O
• InChI: InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
• InChIKey: YSINCDVRUMTOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 5-O-methylgenistein
• Synonyms: 7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one; Isoprunetin; 5-O-Methylgenistein

Database IDs

• CAS Number: 4569-98-6
• PubChem SID: 162219853
• PubChem CID: 5748551
• Wikipedia Title: 5-O-Methylgenistein

CALCULATED PROPERTIES

• Acid pKa: 6.5426116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5353508
• LogD (pH = 7.4): 1.6705248
• Log P: 2.5727665
• Molar Refractivity: 76.1652 cm^3
• Polarizability: 29.01302 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true