ethyl (2E)-3-[1-methyl-4-(4-methylbenzoyl)-1H-pyrrol-2-yl]prop-2-enoate

• ChemBase ID: 65444
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: c1(cn(c(c1)/C=C/C(=O)OCC)C)C(=O)c1ccc(cc1)C
• Canonical SMILES: CCOC(=O)/C=C/c1cc(cn1C)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H19NO3/c1-4-22-17(20)10-9-16-11-15(12-19(16)3)18(21)14-7-5-13(2)6-8-14/h5-12H,4H2,1-3H3/b10-9+
• InChIKey: BEAQNRVFELEUHY-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-[1-methyl-4-(4-methylbenzoyl)-1H-pyrrol-2-yl]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoate
• Synonyms: Ethyl (2E)-3-{1-methyl-4-[(4-methylphenyl)-carbonyl]-1H-pyrrol-2-yl}prop-2-enoate; ethyl (2E)-3-{1-methyl-4-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}prop-2-enoate

Database IDs

• CAS Number: 428872-08-6
• MDL Number: MFCD21333202
• PubChem SID: 162031183
• PubChem CID: 11748500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.068457
• LogD (pH = 7.4): 4.068457
• Log P: 4.068457
• Molar Refractivity: 87.7273 cm^3
• Polarizability: 33.01582 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%