7-[2-(4-chlorophenyl)-2-oxoethoxy]-5-hydroxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 187147
• Molecular Formular: C23H15ClO5
• Molecular Mass: 406.8152
• Monoisotopic Mass: 406.06080126
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H15ClO5/c24-16-8-6-14(7-9-16)20(27)13-28-17-10-18(25)23-19(26)12-21(29-22(23)11-17)15-4-2-1-3-5-15/h1-12,25H,13H2
• InChIKey: NYRYUQAORGGBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243057
• PubChem CID: 5429128

CALCULATED PROPERTIES

• Acid pKa: 8.550131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.992032
• LogD (pH = 7.4): 4.962966
• Log P: 4.9924154
• Molar Refractivity: 110.1218 cm^3
• Polarizability: 41.75715 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds