ethyl 2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 86335
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: n1(c2ccccc2)c(c(cc1c1ccccc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H19NO2/c1-3-23-20(22)18-14-19(16-10-6-4-7-11-16)21(15(18)2)17-12-8-5-9-13-17/h4-14H,3H2,1-2H3
• InChIKey: YHEGUULWFOVVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
• Synonyms: 2-Methyl-1,5-diphenylpyrrole-3-carboxylic acid ethyl ester; 1,5-Diphenyl-2-methylpyrrole-3-carboxylic acid ethyl ester; Ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate; ethyl 2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylate; 2-甲基-1,5-二苯基吡咯-3-甲酸乙酯

Database IDs

• CAS Number: 3652-61-7
• MDL Number: MFCD00221065
• PubChem SID: 162073451
• PubChem CID: 2742174

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.061837
• LogD (pH = 7.4): 5.061837
• Log P: 5.061837
• Molar Refractivity: 102.7477 cm^3
• Polarizability: 37.37902 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-99°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%