4-benzyl 2-ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 79627
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: [nH]1c(c(c(c1C(=O)OCC)CC(=O)OCC)C(=O)OCc1ccccc1)C
• Canonical SMILES: CCOC(=O)Cc1c(C(=O)OCc2ccccc2)c([nH]c1C(=O)OCC)C
• InChI: InChI=1S/C20H23NO6/c1-4-25-16(22)11-15-17(13(3)21-18(15)20(24)26-5-2)19(23)27-12-14-9-7-6-8-10-14/h6-10,21H,4-5,11-12H2,1-3H3
• InChIKey: SUOIGDNKOOZTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl 2-ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 4-benzyl 2-ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: 4-benzyl 2-ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

Database IDs

• CAS Number: 52887-35-1
• MDL Number: MFCD00102152
• PubChem SID: 162044390
• PubChem CID: 2775261

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.3964956
• LogD (pH = 7.4): 3.1463332
• Log P: 3.4013777
• Molar Refractivity: 100.0811 cm^3
• Polarizability: 38.256123 Å^3
• Polar Surface Area: 94.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 7.38927
• H Acceptors: 3