6-ethyl-7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one

• ChemBase ID: 230173
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c1(=O)c(c(oc2c1cc(c(c2)O)CC)C)c1ccccc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C18H16O3/c1-3-12-9-14-16(10-15(12)19)21-11(2)17(18(14)20)13-7-5-4-6-8-13/h4-10,19H,3H2,1-2H3
• InChIKey: GRDQXLAYZCAPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-hydroxy-2-methyl-3-phenylchromen-4-one
• Synonyms: 6-Ethyl-7-hydroxy-2-methyl-3-phenyl-chromen-4-one

Database IDs

• MDL Number: MFCD02161601
• PubChem SID: 164286083
• PubChem CID: 5657272

CALCULATED PROPERTIES

• Acid pKa: 6.7274337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1692457
• LogD (pH = 7.4): 3.4512377
• Log P: 4.1940656
• Molar Refractivity: 83.1824 cm^3
• Polarizability: 31.320147 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%