2-chloro-N-[2-(4-chlorophenoxy)pyridin-3-yl]acetamide

• ChemBase ID: 84818
• Molecular Formular: C13H10Cl2N2O2
• Molecular Mass: 297.1367
• Monoisotopic Mass: 296.01193293
• SMILES: N(c1c(nccc1)Oc1ccc(cc1)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cccnc1Oc1ccc(cc1)Cl
• InChI: InChI=1S/C13H10Cl2N2O2/c14-8-12(18)17-11-2-1-7-16-13(11)19-10-5-3-9(15)4-6-10/h1-7H,8H2,(H,17,18)
• InChIKey: UHRQCVUGXZAJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(4-chlorophenoxy)pyridin-3-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(4-chlorophenoxy)pyridin-3-yl]acetamide
• Synonyms: 2-chloro-N-[2-(4-chlorophenoxy)pyridin-3-yl]acetamide

Database IDs

• MDL Number: MFCD01764628
• PubChem SID: 162071934
• PubChem CID: 2794937

CALCULATED PROPERTIES

• Acid pKa: 11.083689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.229385
• LogD (pH = 7.4): 3.229331
• Log P: 3.2294168
• Molar Refractivity: 74.8764 cm^3
• Polarizability: 28.390968 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true