5-[4-(2-methylpropoxy)phenyl]imidazolidine-2,4-dione

• ChemBase ID: 180614
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1C(=O)C(NC1=O)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)C1NC(=O)NC1=O)C
• InChI: InChI=1S/C13H16N2O3/c1-8(2)7-18-10-5-3-9(4-6-10)11-12(16)15-13(17)14-11/h3-6,8,11H,7H2,1-2H3,(H2,14,15,16,17)
• InChIKey: UMLAJAIAPYSCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methylpropoxy)phenyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[4-(2-methylpropoxy)phenyl]imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164236524
• PubChem CID: 535262

CALCULATED PROPERTIES

• Acid pKa: 9.574269
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5728047
• LogD (pH = 7.4): 1.5699762
• Log P: 1.5728408
• Molar Refractivity: 65.6114 cm^3
• Polarizability: 25.60244 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds