ethyl 4-butyl-5-{[3-butyl-5-(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 184616
• Molecular Formular: C25H38N2O4
• Molecular Mass: 430.58022
• Monoisotopic Mass: 430.28315771
• SMILES: c1([nH]c(c(c1C)CCCC)Cc1[nH]c(c(c1CCCC)C)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCCc1c(Cc2[nH]c(c(c2CCCC)C)C(=O)OCC)[nH]c(c1C)C(=O)OCC
• InChI: InChI=1S/C25H38N2O4/c1-7-11-13-18-16(5)22(24(28)30-9-3)26-20(18)15-21-19(14-12-8-2)17(6)23(27-21)25(29)31-10-4/h26-27H,7-15H2,1-6H3
• InChIKey: GQRFRQRLSWCWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-butyl-5-{[3-butyl-5-(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-butyl-5-{[3-butyl-5-(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-1H-pyrrole-2-carboxylate

Database IDs

• PubChem SID: 164240526
• PubChem CID: 3637322

CALCULATED PROPERTIES

• Acid pKa: 13.8808975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.961871
• LogD (pH = 7.4): 6.9618707
• Log P: 6.961871
• Molar Refractivity: 126.4058 cm^3
• Polarizability: 47.73797 Å^3
• Polar Surface Area: 84.18 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds