methyl 2-{[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl]amino}benzoate

• ChemBase ID: 207274
• Molecular Formular: C24H19NO5
• Molecular Mass: 401.41136
• Monoisotopic Mass: 401.12632271
• SMILES: c12c(c(cc(=O)o1)CNc1c(C(=O)OC)cccc1)cc(c(c2)c1ccccc1)O
• Canonical SMILES: COC(=O)c1ccccc1NCc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1
• InChI: InChI=1S/C24H19NO5/c1-29-24(28)17-9-5-6-10-20(17)25-14-16-11-23(27)30-22-13-18(21(26)12-19(16)22)15-7-3-2-4-8-15/h2-13,25-26H,14H2,1H3
• InChIKey: RHZPSCJTVPHJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263184
• PubChem CID: 1778579

CALCULATED PROPERTIES

• Acid pKa: 9.073327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7635546
• LogD (pH = 7.4): 4.7546597
• Log P: 4.763721
• Molar Refractivity: 114.7382 cm^3
• Polarizability: 44.24474 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds