3-ethoxy-4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 233709
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: c1(n(c(nc1)C)CCOc1c(cc(C=O)cc1)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOc1cc(C=O)ccc1OCCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C15H17N3O5/c1-3-22-14-8-12(10-19)4-5-13(14)23-7-6-17-11(2)16-9-15(17)18(20)21/h4-5,8-10H,3,6-7H2,1-2H3
• InChIKey: YPVWNZIPADCUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde
• Synonyms: 3-ethoxy-4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]benzaldehyde

Database IDs

• MDL Number: MFCD04620395
• PubChem SID: 164289619
• PubChem CID: 3589847

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7849474
• LogD (pH = 7.4): 1.7864611
• Log P: 1.7864804
• Molar Refractivity: 83.2762 cm^3
• Polarizability: 31.007504 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.058

Product Information

• Purity: 95%