({1-[2-(2-chlorobenzoyl)-4-nitrophenyl]-1H-imidazol-2-yl}methyl)diethylamine

• ChemBase ID: 798306
• Molecular Formular: C21H21ClN4O3
• Molecular Mass: 412.86944
• Monoisotopic Mass: 412.13021823
• SMILES: C(=O)(c1c(ccc(c1)[N+](=O)[O-])n1c(ncc1)CN(CC)CC)c1c(cccc1)Cl
• Canonical SMILES: CCN(Cc1nccn1c1ccc(cc1C(=O)c1ccccc1Cl)[N+](=O)[O-])CC
• InChI: InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3
• InChIKey: WZGBZLHGOVJDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(2-chlorobenzoyl)-4-nitrophenyl]-1H-imidazol-2-yl}methyl)diethylamine
• IUPAC Traditional name: nizofenone
• Synonyms: (2-chlorophenyl)(2-(2-((diethylamino)methyl)-1h-imidazol-1-yl)-5-nitrophenyl)methanone

Database IDs

• CAS Number: 54533-85-6

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0111322
• LogD (pH = 7.4): 4.324221
• Log P: 4.4679713
• Molar Refractivity: 123.0741 cm^3
• Polarizability: 43.541756 Å^3
• Polar Surface Area: 81.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%