ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2-(pyridin-3-yl)-2,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase ID: 172892
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: C1(=O)C(=C(C(N1Cc1ccc(cc1)OC)c1cnccc1)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C1=C(O)C(=O)N(C1c1cccnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H20N2O5/c1-3-27-20(25)16-17(14-5-4-10-21-11-14)22(19(24)18(16)23)12-13-6-8-15(26-2)9-7-13/h4-11,17,23H,3,12H2,1-2H3
• InChIKey: RXCJIYACOOVUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2-(pyridin-3-yl)-2,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2-(pyridin-3-yl)-2H-pyrrole-3-carboxylate
• Synonyms: 2,5-Dihydro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2-(3-pyridinyl)-1H-pyrrole-3-carboxylic Acid Ethyl Ester; 1-(4-Methoxybenzyl)-3-hydroxy-4-ethoxycarbonyl-5-(3-pyridyl)-3-pyrrolin-2-one

Database IDs

• CAS Number: 359436-85-4
• PubChem SID: 164228802
• PubChem CID: 54706892

CALCULATED PROPERTIES

• Acid pKa: 5.9544024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3631831
• LogD (pH = 7.4): 0.07736362
• Log P: 1.3510998
• Molar Refractivity: 98.7799 cm^3
• Polarizability: 37.91806 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 201-203°C