2-[4-ethyl-4-(4-ethylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid

• ChemBase ID: 241227
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: N1(C(=O)NC(C1=O)(c1ccc(cc1)CC)CC)CC(=O)O
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=O)O)c1ccc(cc1)CC
• InChI: InChI=1S/C15H18N2O4/c1-3-10-5-7-11(8-6-10)15(4-2)13(20)17(9-12(18)19)14(21)16-15/h5-8H,3-4,9H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: BOAAYNMWFVQSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-ethyl-4-(4-ethylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
• IUPAC Traditional name: [4-ethyl-4-(4-ethylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
• Synonyms: 2-[4-ethyl-4-(4-ethylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD13649023
• PubChem SID: 164297137
• PubChem CID: 43310149

CALCULATED PROPERTIES

• Acid pKa: 3.692806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29538885
• LogD (pH = 7.4): -1.2072957
• Log P: 2.1011467
• Molar Refractivity: 75.2648 cm^3
• Polarizability: 29.078033 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.729

Product Information

• Purity: 95%