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

• ChemBase ID: 116669
• Molecular Formular: C18H18ClNO6
• Molecular Mass: 379.79162
• Monoisotopic Mass: 379.08226498
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)c1c(ccc(c1)OC)OC)C(=O)C(=O)Cl
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1c1cc(OC)ccc1OC)C(=O)C(=O)Cl
• InChI: InChI=1S/C18H18ClNO6/c1-5-26-18(23)13-9(2)20-15(16(21)17(19)22)14(13)11-8-10(24-3)6-7-12(11)25-4/h6-8,20H,5H2,1-4H3
• InChIKey: OGMSQBVWWMIIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653084
• PubChem SID: 162101727
• PubChem CID: 33678863

CALCULATED PROPERTIES

• Acid pKa: 8.85885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9152646
• LogD (pH = 7.4): 2.9024355
• Log P: 2.9154315
• Molar Refractivity: 96.7367 cm^3
• Polarizability: 37.788406 Å^3
• Polar Surface Area: 94.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.376

Product Information

• Purity: 95+%