methyl 4-{[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]methyl}benzoate

• ChemBase ID: 187860
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCc1ccc(C(=O)OC)cc1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C24H18O6/c1-28-24(27)17-9-7-15(8-10-17)14-29-18-11-19(25)23-20(26)13-21(30-22(23)12-18)16-5-3-2-4-6-16/h2-13,25H,14H2,1H3
• InChIKey: DWHMSCZNTMLIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]methyl}benzoate

Database IDs

• PubChem SID: 164243770
• PubChem CID: 5429175

CALCULATED PROPERTIES

• Acid pKa: 8.554524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.883719
• LogD (pH = 7.4): 4.8549356
• Log P: 4.8840985
• Molar Refractivity: 112.0532 cm^3
• Polarizability: 42.401917 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds