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

• ChemBase ID: 204080
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c12c(c(cc(=O)o1)CNc1c(OCC)cccc1)cc(c(c2)c1ccccc1)O
• Canonical SMILES: CCOc1ccccc1NCc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1
• InChI: InChI=1S/C24H21NO4/c1-2-28-22-11-7-6-10-20(22)25-15-17-12-24(27)29-23-14-18(21(26)13-19(17)23)16-8-4-3-5-9-16/h3-14,25-26H,2,15H2,1H3
• InChIKey: PHIZQOIVGJTMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259990
• PubChem CID: 1767715

CALCULATED PROPERTIES

• Acid pKa: 9.073338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2725954
• LogD (pH = 7.4): 4.2998414
• Log P: 4.309381
• Molar Refractivity: 113.9247 cm^3
• Polarizability: 44.205116 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