1-(4-butylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 230615
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: N1(C(=O)C=CC1=O)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C14H15NO2/c1-2-3-4-11-5-7-12(8-6-11)15-13(16)9-10-14(15)17/h5-10H,2-4H2,1H3
• InChIKey: YLJPMCJDTAPPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(4-butylphenyl)pyrrole-2,5-dione
• Synonyms: 1-(4-Butyl-phenyl)-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD02056565
• PubChem SID: 164286525
• PubChem CID: 604282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.092858
• LogD (pH = 7.4): 3.092859
• Log P: 3.092859
• Molar Refractivity: 66.8699 cm^3
• Polarizability: 25.272654 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 3.235

Product Information

• Purity: 95%