ethyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase ID: 191621
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)c1ccccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(O)C(=O)N(C1c1ccc(c(c1)OC)O)c1ccccc1
• InChI: InChI=1S/C20H19NO6/c1-3-27-20(25)16-17(12-9-10-14(22)15(11-12)26-2)21(19(24)18(16)23)13-7-5-4-6-8-13/h4-11,17,22-23H,3H2,1-2H3
• InChIKey: KBAVFIYUOKRVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate

Database IDs

• PubChem SID: 164247531
• PubChem CID: 54676091

CALCULATED PROPERTIES

• Acid pKa: 3.5878835
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52408135
• LogD (pH = 7.4): -0.9173454
• Log P: 2.4311912
• Molar Refractivity: 98.0827 cm^3
• Polarizability: 37.58065 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds