3-(2,4-dihydroxyphenyl)-7-methoxy-4H-chromen-4-one

• ChemBase ID: 305633
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(cc1O)O)OC
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)c1ccc(cc1O)O
• InChI: InChI=1S/C16H12O5/c1-20-10-3-5-12-15(7-10)21-8-13(16(12)19)11-4-2-9(17)6-14(11)18/h2-8,17-18H,1H3
• InChIKey: JZOYQACMFLYEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dihydroxyphenyl)-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,4-dihydroxyphenyl)-7-methoxychromen-4-one
• Synonyms: 2',4'-Dihydroxy-7-methoxyisoflavone; 5-Deoxycajanin

Database IDs

• CAS Number: 7622-53-9

CALCULATED PROPERTIES

• Acid pKa: 8.519808
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5723546
• LogD (pH = 7.4): 2.541134
• Log P: 2.5727665
• Molar Refractivity: 76.1652 cm^3
• Polarizability: 29.012247 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder