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

• ChemBase ID: 231216
• Molecular Formular: C16H16ClNO3
• Molecular Mass: 305.75614
• Monoisotopic Mass: 305.08187106
• SMILES: c1(c(n(c(c1)C)c1ccc(C(=O)OC)cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C16H16ClNO3/c1-10-8-14(15(19)9-17)11(2)18(10)13-6-4-12(5-7-13)16(20)21-3/h4-8H,9H2,1-3H3
• InChIKey: LDMHYAVGVRJERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01917467
• PubChem SID: 164287126
• PubChem CID: 727631

CALCULATED PROPERTIES

• Acid pKa: 15.319805
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.638
• LogD (pH = 7.4): 2.638
• Log P: 2.638
• Molar Refractivity: 93.2911 cm^3
• Polarizability: 31.82153 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 3.835

Product Information

• Purity: 95%