5-{4-[(5-methylhexyl)oxy]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 182432
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1C(=O)C(NC1=O)c1ccc(cc1)OCCCCC(C)C
• Canonical SMILES: CC(CCCCOc1ccc(cc1)C1NC(=O)NC1=O)C
• InChI: InChI=1S/C16H22N2O3/c1-11(2)5-3-4-10-21-13-8-6-12(7-9-13)14-15(19)18-16(20)17-14/h6-9,11,14H,3-5,10H2,1-2H3,(H2,17,18,19,20)
• InChIKey: ZYLHWZGPHFXFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(5-methylhexyl)oxy]phenyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{4-[(5-methylhexyl)oxy]phenyl}imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164238342
• PubChem CID: 3745068

CALCULATED PROPERTIES

• Acid pKa: 9.568589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8285565
• LogD (pH = 7.4): 2.825691
• Log P: 2.828593
• Molar Refractivity: 79.4914 cm^3
• Polarizability: 31.110933 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds