7-hydroxy-2,8-dimethyl-3-(2-methylphenyl)-4H-chromen-4-one

• ChemBase ID: 230171
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1c(C)oc2c(c1=O)ccc(c2C)O
• InChI: InChI=1S/C18H16O3/c1-10-6-4-5-7-13(10)16-12(3)21-18-11(2)15(19)9-8-14(18)17(16)20/h4-9,19H,1-3H3
• InChIKey: CSIFUJKVADHCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2,8-dimethyl-3-(2-methylphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-2,8-dimethyl-3-(2-methylphenyl)chromen-4-one
• Synonyms: 7-Hydroxy-2,8-dimethyl-3-o-tolyl-chromen-4-one

Database IDs

• MDL Number: MFCD01995516
• PubChem SID: 164286081
• PubChem CID: 5412995

CALCULATED PROPERTIES

• Acid pKa: 6.9093523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2464285
• LogD (pH = 7.4): 3.6593027
• Log P: 4.2629185
• Molar Refractivity: 83.6226 cm^3
• Polarizability: 31.244717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%