1,3-bis(2-chloropyridin-3-yl) 5-tert-butylbenzene-1,3-dicarboxylate

• ChemBase ID: 79234
• Molecular Formular: C22H18Cl2N2O4
• Molecular Mass: 445.29532
• Monoisotopic Mass: 444.06436243
• SMILES: O(c1cccnc1Cl)C(=O)c1cc(cc(c1)C(=O)Oc1cccnc1Cl)C(C)(C)C
• Canonical SMILES: O=C(c1cc(cc(c1)C(C)(C)C)C(=O)Oc1cccnc1Cl)Oc1cccnc1Cl
• InChI: InChI=1S/C22H18Cl2N2O4/c1-22(2,3)15-11-13(20(27)29-16-6-4-8-25-18(16)23)10-14(12-15)21(28)30-17-7-5-9-26-19(17)24/h4-12H,1-3H3
• InChIKey: QJXIPJNUEQEJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-chloropyridin-3-yl) 5-tert-butylbenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-bis(2-chloropyridin-3-yl) 5-tert-butylbenzene-1,3-dicarboxylate
• Synonyms: di(2-chloro-3-pyridyl) 5-(tert-butyl)isophthalate

Database IDs

• MDL Number: MFCD00663432
• PubChem SID: 162043997
• PubChem CID: 2774877

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.0542674
• LogD (pH = 7.4): 6.0542717
• Log P: 6.0542717
• Molar Refractivity: 115.7481 cm^3
• Polarizability: 44.085335 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false