ethyl 5-tert-butyl-2-methyl-1-phenyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 86334
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: n1(c2ccccc2)c(c(cc1C(C)(C)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C18H23NO2/c1-6-21-17(20)15-12-16(18(3,4)5)19(13(15)2)14-10-8-7-9-11-14/h7-12H,6H2,1-5H3
• InChIKey: WOPQCXBFULUHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-tert-butyl-2-methyl-1-phenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-tert-butyl-2-methyl-1-phenylpyrrole-3-carboxylate
• Synonyms: ethyl 5-(tert-butyl)-2-methyl-1-phenyl-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 175276-55-8
• MDL Number: MFCD00221064
• PubChem SID: 162073450
• PubChem CID: 2742173

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4578
• LogD (pH = 7.4): 4.4578
• Log P: 4.4578
• Molar Refractivity: 96.2774 cm^3
• Polarizability: 33.647617 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true