ethyl 4-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoate

• ChemBase ID: 193046
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: C1(=C(C(=O)N(C1c1c(cc(cc1)OC)OC)c1ccc(C(=O)OCC)cc1)O)C(=O)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)C(=C(C1c1ccc(cc1OC)OC)C(=O)C)O
• InChI: InChI=1S/C23H23NO7/c1-5-31-23(28)14-6-8-15(9-7-14)24-20(19(13(2)25)21(26)22(24)27)17-11-10-16(29-3)12-18(17)30-4/h6-12,20,26H,5H2,1-4H3
• InChIKey: ZEWZPYNKPVCLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoate
• IUPAC Traditional name: ethyl 4-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoate

Database IDs

• PubChem SID: 164248956
• PubChem CID: 4528276

CALCULATED PROPERTIES

• Acid pKa: 4.098173
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1154361
• LogD (pH = 7.4): -0.5691502
• Log P: 2.5309606
• Molar Refractivity: 113.3723 cm^3
• Polarizability: 43.23085 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds