ethyl 2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetate

• ChemBase ID: 82687
• Molecular Formular: C14H14Cl2N2O3
• Molecular Mass: 329.17856
• Monoisotopic Mass: 328.03814768
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1c(cccc1)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1ccccc1Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H14Cl2N2O3/c1-2-20-12(19)8-21-11-6-4-3-5-10(11)7-18-9-17-13(15)14(18)16/h3-6,9H,2,7-8H2,1H3
• InChIKey: OXVSDAWHBKVYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetate
• IUPAC Traditional name: ethyl 2-{2-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy}acetate
• Synonyms: ethyl 2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetate

Database IDs

• MDL Number: MFCD00096363
• PubChem SID: 162069806
• PubChem CID: 2778950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7677133
• LogD (pH = 7.4): 2.7691972
• Log P: 2.7692163
• Molar Refractivity: 81.2596 cm^3
• Polarizability: 31.284111 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true