6-ethyl-7-hydroxy-3-(4-phenylphenoxy)-4H-chromen-4-one

• ChemBase ID: 230060
• Molecular Formular: C23H18O4
• Molecular Mass: 358.38662
• Monoisotopic Mass: 358.12050906
• SMILES: c12c(=O)c(coc1cc(c(c2)CC)O)Oc1ccc(c2ccccc2)cc1
• Canonical SMILES: CCc1cc2c(cc1O)occ(c2=O)Oc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H18O4/c1-2-15-12-19-21(13-20(15)24)26-14-22(23(19)25)27-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14,24H,2H2,1H3
• InChIKey: LVHYFLNKKPTVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-3-(4-phenylphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-hydroxy-3-(4-phenylphenoxy)chromen-4-one
• Synonyms: 3-(Biphenyl-4-yloxy)-6-ethyl-7-hydroxy-chromen-4-one

Database IDs

• MDL Number: MFCD02720444
• PubChem SID: 164285970
• PubChem CID: 5506073

CALCULATED PROPERTIES

• Acid pKa: 6.5918345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.494597
• LogD (pH = 7.4): 4.6758575
• Log P: 5.5281587
• Molar Refractivity: 104.2747 cm^3
• Polarizability: 41.051315 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.076

Product Information

• Purity: 95%