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

• ChemBase ID: 65460
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c1(cn(c(c1)/C=C/C(=O)O)C)C(=O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)/C=C/c1cc(cn1C)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H15NO3/c1-11-3-5-12(6-4-11)16(20)13-9-14(17(2)10-13)7-8-15(18)19/h3-10H,1-2H3,(H,18,19)/b8-7+
• InChIKey: XLEKJHUTDJCLHP-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-methyl-4-(4-methylbenzoyl)-1H-pyrrol-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoic acid
• Synonyms: (2E)-3-{1-Methyl-4-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}prop-2-enoic acid

Database IDs

• MDL Number: MFCD21333203
• PubChem SID: 162031199
• PubChem CID: 5278575

CALCULATED PROPERTIES

• Acid pKa: 3.8918073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.718829
• LogD (pH = 7.4): 0.11461733
• Log P: 3.332422
• Molar Refractivity: 78.2096 cm^3
• Polarizability: 29.077505 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%