(3,5-dichlorophenyl)methyl 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 86441
• Molecular Formular: C13H7Cl4NO2
• Molecular Mass: 351.01218
• Monoisotopic Mass: 348.92308919
• SMILES: n1c(cc(cc1Cl)C(=O)OCc1cc(cc(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(COC(=O)c2cc(Cl)nc(c2)Cl)cc(c1)Cl
• InChI: InChI=1S/C13H7Cl4NO2/c14-9-1-7(2-10(15)5-9)6-20-13(19)8-3-11(16)18-12(17)4-8/h1-5H,6H2
• InChIKey: ZXFJPLVJGNNVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dichlorophenyl)methyl 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: (3,5-dichlorophenyl)methyl 2,6-dichloropyridine-4-carboxylate
• Synonyms: 3,5-dichlorobenzyl 2,6-dichloroisonicotinate

Database IDs

• MDL Number: MFCD00177284
• PubChem SID: 162073557
• PubChem CID: 2798915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3400564
• LogD (pH = 7.4): 5.3400564
• Log P: 5.3400564
• Molar Refractivity: 81.8808 cm^3
• Polarizability: 31.229181 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false