7-hydroxy-5-methyl-2-phenyl-4H-chromen-4-one

• ChemBase ID: 107947
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: Cc1cc(O)cc2c1c(=O)cc(o2)c1ccccc1
• Canonical SMILES: Oc1cc(C)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3
• InChIKey: QGHXBJKZPBTQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-5-methyl-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-5-methyl-2-phenylchromen-4-one
• Synonyms: 7-HYDROXY-5-METHYLFLAVONE

Database IDs

• CAS Number: 15235-99-1
• PubChem SID: 162089122
• PubChem CID: 5393156

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.1463792
• LogD (pH = 7.4): 2.355855
• Log P: 3.177241
• Molar Refractivity: 73.9933 cm^3
• Polarizability: 27.634237 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.629665
• H Acceptors: 3
• H Donor: 1