4-{[(3Z)-4-(methoxycarbonyl)-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-ylidene]methyl}benzoic acid

• ChemBase ID: 12996
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: C\1(=C\c2ccc(cc2)C(=O)O)/C(=C(NC1=O)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=O)/C/1=C\c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H13NO5/c1-8-12(15(20)21-2)11(13(17)16-8)7-9-3-5-10(6-4-9)14(18)19/h3-7H,1-2H3,(H,16,17)(H,18,19)/b11-7-
• InChIKey: NJHMLOWAEDELEO-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3Z)-4-(methoxycarbonyl)-5-methyl-2-oxo-2,3-dihydro-1H-pyrrol-3-ylidene]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(3Z)-4-(methoxycarbonyl)-5-methyl-2-oxo-1H-pyrrol-3-ylidene]methyl}benzoic acid
• Synonyms: 4-(4-Carboxy-benzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD01572727
• PubChem SID: 160976303
• PubChem CID: 5290275

CALCULATED PROPERTIES

• Acid pKa: 4.0824623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39947268
• LogD (pH = 7.4): -2.0790577
• Log P: 1.0310199
• Molar Refractivity: 76.341 cm^3
• Polarizability: 28.276924 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false