2-(2,4-dichlorophenoxy)ethyl 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 86449
• Molecular Formular: C14H9Cl4NO3
• Molecular Mass: 381.03816
• Monoisotopic Mass: 378.93365387
• SMILES: n1c(cc(cc1Cl)C(=O)OCCOc1ccc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCCOC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C14H9Cl4NO3/c15-9-1-2-11(10(16)7-9)21-3-4-22-14(20)8-5-12(17)19-13(18)6-8/h1-2,5-7H,3-4H2
• InChIKey: CMNCWSGJUVLPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)ethyl 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)ethyl 2,6-dichloropyridine-4-carboxylate
• Synonyms: 2-(2,4-dichlorophenoxy)ethyl 2,6-dichloroisonicotinate

Database IDs

• MDL Number: MFCD00177361
• PubChem SID: 162073565
• PubChem CID: 2798945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.259633
• LogD (pH = 7.4): 5.259633
• Log P: 5.259633
• Molar Refractivity: 87.8204 cm^3
• Polarizability: 33.80695 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false