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

• ChemBase ID: 205934
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: c12c(c(cc(=O)o1)CNc1c(C(=O)OCC)cccc1)cc(c(c2)c1ccccc1)O
• Canonical SMILES: CCOC(=O)c1ccccc1NCc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1
• InChI: InChI=1S/C25H21NO5/c1-2-30-25(29)18-10-6-7-11-21(18)26-15-17-12-24(28)31-23-14-19(22(27)13-20(17)23)16-8-4-3-5-9-16/h3-14,26-27H,2,15H2,1H3
• InChIKey: JJOFOXXSXLFGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261844
• PubChem CID: 1775401

CALCULATED PROPERTIES

• Acid pKa: 9.073327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.120363
• LogD (pH = 7.4): 5.111468
• Log P: 5.120529
• Molar Refractivity: 119.4868 cm^3
• Polarizability: 46.08819 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds