3-chloro-4-[(4-methoxyphenyl)amino]-1-(4-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 241027
• Molecular Formular: C18H15ClN2O3
• Molecular Mass: 342.7763
• Monoisotopic Mass: 342.07712003
• SMILES: C1(=C(C(=O)N(C1=O)c1ccc(cc1)C)Cl)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC1=C(Cl)C(=O)N(C1=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H15ClN2O3/c1-11-3-7-13(8-4-11)21-17(22)15(19)16(18(21)23)20-12-5-9-14(24-2)10-6-12/h3-10,20H,1-2H3
• InChIKey: WLDXMRQKWLUXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(4-methoxyphenyl)amino]-1-(4-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3-chloro-4-[(4-methoxyphenyl)amino]-1-(4-methylphenyl)pyrrole-2,5-dione
• Synonyms: 3-chloro-4-[(4-methoxyphenyl)amino]-1-(4-methylphenyl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD02332022
• PubChem SID: 164296937
• PubChem CID: 720285

CALCULATED PROPERTIES

• Acid pKa: 10.791102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.906076
• LogD (pH = 7.4): 2.9059105
• Log P: 2.9060783
• Molar Refractivity: 94.2793 cm^3
• Polarizability: 34.862614 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 4.972

Product Information

• Purity: 95%