3,5-dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 61149
• Molecular Formular: C17H18ClNO4
• Molecular Mass: 335.78212
• Monoisotopic Mass: 335.09243574
• SMILES: C1(=C(NC(=C(C1c1ccc(cc1)Cl)C(=O)OC)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1ccc(cc1)Cl)C(=O)OC)C
• InChI: InChI=1S/C17H18ClNO4/c1-9-13(16(20)22-3)15(11-5-7-12(18)8-6-11)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3
• InChIKey: XBDJVUHXRNRICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: Dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Database IDs

• MDL Number: MFCD00619418
• PubChem SID: 162026890
• PubChem CID: 726133

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.19494
• LogD (pH = 7.4): 2.4745195
• Log P: 2.4795547
• Molar Refractivity: 89.6448 cm^3
• Polarizability: 33.938206 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false