7-hydroxy-2-methyl-3-(4-phenylphenoxy)-4H-chromen-4-one

• ChemBase ID: 230065
• Molecular Formular: C22H16O4
• Molecular Mass: 344.36004
• Monoisotopic Mass: 344.10485899
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1ccc(c2ccccc2)cc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H16O4/c1-14-22(21(24)19-12-9-17(23)13-20(19)25-14)26-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h2-13,23H,1H3
• InChIKey: FQHCMQMJROECIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-methyl-3-(4-phenylphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-2-methyl-3-(4-phenylphenoxy)chromen-4-one
• Synonyms: 3-(Biphenyl-4-yloxy)-7-hydroxy-2-methyl-chromen-4-one

Database IDs

• MDL Number: MFCD02725378
• PubChem SID: 164285975
• PubChem CID: 5408165

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7120514
• LogD (pH = 7.4): 3.6968215
• Log P: 4.7722416
• Molar Refractivity: 100.4516 cm^3
• Polarizability: 39.284973 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.3242464

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.597

Product Information

• Purity: 95%