7-[(2,5-dimethylphenyl)methoxy]-5-hydroxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 189863
• Molecular Formular: C24H20O4
• Molecular Mass: 372.4132
• Monoisotopic Mass: 372.13615912
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCc1c(ccc(c1)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C24H20O4/c1-15-8-9-16(2)18(10-15)14-27-19-11-20(25)24-21(26)13-22(28-23(24)12-19)17-6-4-3-5-7-17/h3-13,25H,14H2,1-2H3
• InChIKey: OKIHYWFYULGLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,5-dimethylphenyl)methoxy]-5-hydroxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-[(2,5-dimethylphenyl)methoxy]-5-hydroxy-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164245773
• PubChem CID: 5580480

CALCULATED PROPERTIES

• Acid pKa: 8.554512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.9070845
• LogD (pH = 7.4): 5.8783007
• Log P: 5.9074645
• Molar Refractivity: 110.1103 cm^3
• Polarizability: 41.512806 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds