6-methyl-2-(4-methylphenyl)-4H-chromen-4-one

• ChemBase ID: 200719
• Molecular Formular: C17H14O2
• Molecular Mass: 250.29186
• Monoisotopic Mass: 250.09937969
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)C
• InChI: InChI=1S/C17H14O2/c1-11-3-6-13(7-4-11)17-10-15(18)14-9-12(2)5-8-16(14)19-17/h3-10H,1-2H3
• InChIKey: RDMTVGAVRNFIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(4-methylphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-methyl-2-(4-methylphenyl)chromen-4-one

Database IDs

• PubChem SID: 164256629
• PubChem CID: 776388

CALCULATED PROPERTIES

• Acid pKa: 15.790911
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.994228
• LogD (pH = 7.4): 3.994228
• Log P: 3.994228
• Molar Refractivity: 77.0536 cm^3
• Polarizability: 28.812765 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds