1-(3,4-dipropoxyphenyl)imidazolidine-2,4,5-trione

• ChemBase ID: 236481
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: N1(C(=O)NC(=O)C1=O)c1cc(c(cc1)OCCC)OCCC
• Canonical SMILES: CCCOc1cc(ccc1OCCC)N1C(=O)NC(=O)C1=O
• InChI: InChI=1S/C15H18N2O5/c1-3-7-21-11-6-5-10(9-12(11)22-8-4-2)17-14(19)13(18)16-15(17)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,18,20)
• InChIKey: PESMTNZGLIICRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dipropoxyphenyl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(3,4-dipropoxyphenyl)imidazolidine-2,4,5-trione
• Synonyms: 1-(3,4-dipropoxyphenyl)imidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD06345733
• PubChem SID: 164292391
• PubChem CID: 2117407

CALCULATED PROPERTIES

• Acid pKa: 6.757831
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0982018
• LogD (pH = 7.4): 1.4111288
• Log P: 2.1212752
• Molar Refractivity: 77.5715 cm^3
• Polarizability: 30.084915 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.489

Product Information

• Purity: 95%