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

• ChemBase ID: 230064
• Molecular Formular: C21H14O4
• Molecular Mass: 330.33346
• Monoisotopic Mass: 330.08920893
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(c2ccccc2)cc1
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H14O4/c22-16-8-11-18-19(12-16)24-13-20(21(18)23)25-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-13,22H
• InChIKey: AZNMOOFYRUZYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02359657
• PubChem SID: 164285974
• PubChem CID: 5416662

CALCULATED PROPERTIES

• Acid pKa: 6.33307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5111084
• LogD (pH = 7.4): 3.502151
• Log P: 4.570169
• Molar Refractivity: 94.6325 cm^3
• Polarizability: 37.43968 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.098

Product Information

• Purity: 95%