5-(4-tert-butylphenyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 230992
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: N1C(=O)C(NC1=O)(c1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)C1(C)NC(=O)NC1=O)(C)C
• InChI: InChI=1S/C14H18N2O2/c1-13(2,3)9-5-7-10(8-6-9)14(4)11(17)15-12(18)16-14/h5-8H,1-4H3,(H2,15,16,17,18)
• InChIKey: JKYLQCKSQSXCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(4-tert-Butyl-phenyl)-5-methyl-imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD03953985
• PubChem SID: 164286902
• PubChem CID: 3718519

CALCULATED PROPERTIES

• Acid pKa: 9.836558
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4640114
• LogD (pH = 7.4): 2.4624627
• Log P: 2.464031
• Molar Refractivity: 68.7832 cm^3
• Polarizability: 26.66542 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.872

Product Information

• Purity: 95%