6-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

• ChemBase ID: 179880
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8,16-17H
• InChIKey: FFULTBKXWHYHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
• Synonyms: EMD-20262

Database IDs

• CAS Number: 63046-09-3
• PubChem SID: 164235790
• PubChem CID: 182362

CALCULATED PROPERTIES

• Acid pKa: 8.582874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3598979
• LogD (pH = 7.4): 2.3324692
• Log P: 2.3602545
• Molar Refractivity: 70.933 cm^3
• Polarizability: 26.476433 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Estrogen

Product Information

• Application(s): Estrogen

REFERENCES

• Proc.Soc.Exp.Biol.Med. (208, No. 1, 44-50, 1995) Estrogenic flavonoids: Structural requirements for biological activity.