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

• ChemBase ID: 39823
• Molecular Formular: C17H15Cl2NO3
• Molecular Mass: 352.2119
• Monoisotopic Mass: 351.04289871
• SMILES: c1(C(=O)c2c(cc(cc2)Cl)Cl)cn(c(c1)/C=C/C(=O)OCC)C
• Canonical SMILES: CCOC(=O)/C=C/c1cc(cn1C)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H15Cl2NO3/c1-3-23-16(21)7-5-13-8-11(10-20(13)2)17(22)14-6-4-12(18)9-15(14)19/h4-10H,3H2,1-2H3/b7-5+
• InChIKey: AFKSFPVJVRYLNT-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02571785
• PubChem SID: 161003130
• PubChem CID: 1483537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7631254
• LogD (pH = 7.4): 4.7631254
• Log P: 4.7631254
• Molar Refractivity: 92.2957 cm^3
• Polarizability: 35.04606 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 89 °C; 86-89°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%