4-{[(4-ethoxyphenyl)amino]methyl}-6-hydroxy-7-phenyl-2H-chromen-2-one

• ChemBase ID: 204203
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c12c(c(cc(=O)o1)CNc1ccc(cc1)OCC)cc(c(c2)c1ccccc1)O
• Canonical SMILES: CCOc1ccc(cc1)NCc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1
• InChI: InChI=1S/C24H21NO4/c1-2-28-19-10-8-18(9-11-19)25-15-17-12-24(27)29-23-14-20(22(26)13-21(17)23)16-6-4-3-5-7-16/h3-14,25-26H,2,15H2,1H3
• InChIKey: HRYFRNPJUVFACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-ethoxyphenyl)amino]methyl}-6-hydroxy-7-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{[(4-ethoxyphenyl)amino]methyl}-6-hydroxy-7-phenylchromen-2-one

Database IDs

• PubChem SID: 164260113
• PubChem CID: 1768111

CALCULATED PROPERTIES

• Acid pKa: 9.073385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1523523
• LogD (pH = 7.4): 4.297957
• Log P: 4.309381
• Molar Refractivity: 113.9247 cm^3
• Polarizability: 44.202915 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds