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

• ChemBase ID: 5691
• Molecular Formular: C24H20N2O3
• Molecular Mass: 384.4272
• Monoisotopic Mass: 384.14739251
• SMILES: COc1ccc(NC2=C(C(=O)N(Cc3ccccc3)C2=O)c2ccccc2)cc1
• Canonical SMILES: COc1ccc(cc1)NC1=C(c2ccccc2)C(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3
• InChIKey: HLZMYWLMBBLASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenylpyrrole-2,5-dione
• Synonyms: 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE

Database IDs

• PubChem SID: 99444534; 160969118
• PubChem CID: 5288679

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.7382872
• Log P: 3.738307
• Molar Refractivity: 113.7339 cm^3
• Polarizability: 42.754642 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.717842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7383068

ALOGPS 2.1

• Log P: 4.03
• LOG S: -5.44
• Solubility (Water): 1.38e-03 g/l

DETAILS

DrugBank - DB08063

Drug information: experimental