ethyl 4,5-diphenyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 812061
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: [nH]1cc(c(c1c1ccccc1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c(c1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H17NO2/c1-2-22-19(21)16-13-20-18(15-11-7-4-8-12-15)17(16)14-9-5-3-6-10-14/h3-13,20H,2H2,1H3
• InChIKey: HTSROGFJSMXEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,5-diphenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4,5-diphenyl-1H-pyrrole-3-carboxylate
• Synonyms: ETHYL 4,5-DIPHENYL-1H-PYRROLE-3-CARBOXYLATE

Database IDs

• CAS Number: 73799-68-5

CALCULATED PROPERTIES

• Acid pKa: 12.342772
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6278667
• LogD (pH = 7.4): 4.627862
• Log P: 4.6278667
• Molar Refractivity: 87.7406 cm^3
• Polarizability: 36.333553 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%