ethyl 5-(2-chloro-2-oxoacetyl)-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 116664
• Molecular Formular: C16H14ClNO4
• Molecular Mass: 319.73966
• Monoisotopic Mass: 319.06113561
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)c1ccccc1)C(=O)C(=O)Cl
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1c1ccccc1)C(=O)C(=O)Cl
• InChI: InChI=1S/C16H14ClNO4/c1-3-22-16(21)11-9(2)18-13(14(19)15(17)20)12(11)10-7-5-4-6-8-10/h4-8,18H,3H2,1-2H3
• InChIKey: QTIJVFKSHNIUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2-chloro-2-oxoacetyl)-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(2-chloro-2-oxoacetyl)-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
• Synonyms: ethyl 5-[chloro(oxo)acetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD16653081
• PubChem SID: 162102102
• PubChem CID: 33678849

CALCULATED PROPERTIES

• Acid pKa: 9.354697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2307208
• LogD (pH = 7.4): 3.2265704
• Log P: 3.230774
• Molar Refractivity: 83.8103 cm^3
• Polarizability: 32.70524 Å^3
• Polar Surface Area: 76.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.429

Product Information

• Purity: 95+%