(2,6-dichloropyridin-4-yl)methyl 4-tert-butylbenzoate

• ChemBase ID: 86423
• Molecular Formular: C17H17Cl2NO2
• Molecular Mass: 338.22838
• Monoisotopic Mass: 337.06363415
• SMILES: n1c(cc(cc1Cl)COC(=O)c1ccc(cc1)C(C)(C)C)Cl
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)OCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C17H17Cl2NO2/c1-17(2,3)13-6-4-12(5-7-13)16(21)22-10-11-8-14(18)20-15(19)9-11/h4-9H,10H2,1-3H3
• InChIKey: IYPUYSDAPXFNDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichloropyridin-4-yl)methyl 4-tert-butylbenzoate
• IUPAC Traditional name: (2,6-dichloropyridin-4-yl)methyl 4-tert-butylbenzoate
• Synonyms: (2,6-dichloro-4-pyridyl)methyl 4-(tert-butyl)benzoate

Database IDs

• MDL Number: MFCD00113353
• PubChem SID: 162073539
• PubChem CID: 2798854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6770234
• LogD (pH = 7.4): 5.6770234
• Log P: 5.6770234
• Molar Refractivity: 90.9371 cm^3
• Polarizability: 34.60507 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false