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

• ChemBase ID: 116412
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: c1(c(c([nH]c1)C)C(=O)OCC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]cc1c1cc(OC)ccc1OC
• InChI: InChI=1S/C16H19NO4/c1-5-21-16(18)15-10(2)17-9-13(15)12-8-11(19-3)6-7-14(12)20-4/h6-9,17H,5H2,1-4H3
• InChIKey: ABPMVHSZRJDRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
• Synonyms: ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD11986776
• PubChem SID: 162101684
• PubChem CID: 33678404

CALCULATED PROPERTIES

• Acid pKa: 13.237757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.944859
• LogD (pH = 7.4): 2.9448583
• Log P: 2.944859
• Molar Refractivity: 80.803 cm^3
• Polarizability: 32.05067 Å^3
• Polar Surface Area: 60.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.284

Product Information

• Purity: 95+%