methyl 2-{[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl]amino}-4,5-dimethoxybenzoate

• ChemBase ID: 205170
• Molecular Formular: C26H23NO7
• Molecular Mass: 461.46332
• Monoisotopic Mass: 461.14745208
• SMILES: c1(c(cc(c(c1)OC)OC)NCc1c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NCc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1)OC
• InChI: InChI=1S/C26H23NO7/c1-31-23-12-19(26(30)33-3)20(13-24(23)32-2)27-14-16-9-25(29)34-22-11-17(21(28)10-18(16)22)15-7-5-4-6-8-15/h4-13,27-28H,14H2,1-3H3
• InChIKey: PNUFDGMDUCOITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl]amino}-4,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-{[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]amino}-4,5-dimethoxybenzoate

Database IDs

• PubChem SID: 164261080
• PubChem CID: 1772148

CALCULATED PROPERTIES

• Log P: 4.4483786
• Molar Refractivity: 127.6646 cm^3
• Polarizability: 49.279537 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 9.073327
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.448074
• LogD (pH = 7.4): 4.439316

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds