methyl 4-[3-(2-cyanoacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzoate

• ChemBase ID: 231444
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: c1(c(n(c(c1)C)c1ccc(C(=O)OC)cc1)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cc(n(c1C)c1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C17H16N2O3/c1-11-10-15(16(20)8-9-18)12(2)19(11)14-6-4-13(5-7-14)17(21)22-3/h4-7,10H,8H2,1-3H3
• InChIKey: WQMCXOWMMRMABV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(2-cyanoacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzoate
• IUPAC Traditional name: methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
• Synonyms: 4-[3-(2-Cyano-acetyl)-2,5-dimethyl-pyrrol-1-yl]-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD03970365
• PubChem SID: 164287354
• PubChem CID: 2404763

CALCULATED PROPERTIES

• Acid pKa: 8.702663
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7435284
• LogD (pH = 7.4): 1.7227399
• Log P: 1.7438
• Molar Refractivity: 93.8613 cm^3
• Polarizability: 31.6787 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.86

Product Information

• Purity: 95%