4-[(3E)-3-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrol-1-yl]benzoic acid

• ChemBase ID: 313187
• Molecular Formular: C28H18N2O6
• Molecular Mass: 478.45232
• Monoisotopic Mass: 478.11648631
• SMILES: c1ccccc1C1=C/C(=C\c2ccc(o2)c2ccc(cc2)[N+](=O)[O-])/C(=O)N1c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)N1C(=O)/C(=C/c2ccc(o2)c2ccc(cc2)[N+](=O)[O-])/C=C1c1ccccc1
• InChI: InChI=1S/C28H18N2O6/c31-27-21(16-24-14-15-26(36-24)19-6-12-23(13-7-19)30(34)35)17-25(18-4-2-1-3-5-18)29(27)22-10-8-20(9-11-22)28(32)33/h1-17H,(H,32,33)/b21-16+
• InChIKey: BBQRBOIMSKMFFO-LTGZKZEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3E)-3-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrol-1-yl]benzoic acid
• IUPAC Traditional name: 4-[(3E)-3-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
• Synonyms: 4E1RCat

Database IDs

• CAS Number: 328998-25-0

CALCULATED PROPERTIES

• Acid pKa: 4.0902457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6104374
• LogD (pH = 7.4): 1.9284484
• Log P: 5.0334954
• Molar Refractivity: 133.8361 cm^3
• Polarizability: 50.843403 Å^3
• Polar Surface Area: 113.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base