ethyl (2E)-3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)prop-2-enoate

• ChemBase ID: 39827
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: c1(cn(c(c1)/C=C/C(=O)OCC)C)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)/C=C/c1cc(cn1C)C(=O)c1ccccc1
• InChI: InChI=1S/C17H17NO3/c1-3-21-16(19)10-9-15-11-14(12-18(15)2)17(20)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/b10-9+
• InChIKey: NCGLYNLNULEKEH-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enoate
• Synonyms: ethyl 3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)acrylate; Ethyl 3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)-acrylate

Database IDs

• CAS Number: 128843-39-0
• MDL Number: MFCD03425712
• PubChem SID: 161003134
• PubChem CID: 5278556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5550358
• LogD (pH = 7.4): 3.5550358
• Log P: 3.5550358
• Molar Refractivity: 82.6861 cm^3
• Polarizability: 31.250957 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%