6-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one

• ChemBase ID: 256464
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: c1(c(c(=O)oc2c1cc(cc2)O)c1ccccc1)C
• Canonical SMILES: Oc1ccc2c(c1)c(C)c(c(=O)o2)c1ccccc1
• InChI: InChI=1S/C16H12O3/c1-10-13-9-12(17)7-8-14(13)19-16(18)15(10)11-5-3-2-4-6-11/h2-9,17H,1H3
• InChIKey: YZUFVEBRGXHFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 6-hydroxy-4-methyl-3-phenylchromen-2-one
• Synonyms: 6-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD02093200
• PubChem SID: 164312374
• PubChem CID: 688972

CALCULATED PROPERTIES

• Acid pKa: 9.357364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4472167
• LogD (pH = 7.4): 3.4425404
• Log P: 3.4472766
• Molar Refractivity: 72.2636 cm^3
• Polarizability: 27.800116 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.92

Product Information

• Purity: 95%