3-methyl 5-propan-2-yl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 175160
• Molecular Formular: C21H26N2O8
• Molecular Mass: 434.43974
• Monoisotopic Mass: 434.1689158
• SMILES: c1cc(cc(c1)[N+](=O)[O-])C1C(=C(NC(=C1C(=O)OC)C(OC)OC)C)C(=O)OC(C)C
• Canonical SMILES: COC(C1=C(C(=O)OC)C(C(=C(N1)C)C(=O)OC(C)C)c1cccc(c1)[N+](=O)[O-])OC
• InChI: InChI=1S/C21H26N2O8/c1-11(2)31-20(25)15-12(3)22-18(21(29-5)30-6)17(19(24)28-4)16(15)13-8-7-9-14(10-13)23(26)27/h7-11,16,21-22H,1-6H3
• InChIKey: NUADIIYNSJFUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl 5-propan-2-yl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3-isopropyl 5-methyl 6-(dimethoxymethyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: 2-(Dimethoxymethyl)-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl 5-(1-Methylethyl) Ester; 4-(3-Nitrophenyl)-2-dimethoxymethyl-1,4-dihydropyridine-3,5-dicarboxylic Acid 5-Isopropyl Ester 3-Methyl Ester

Database IDs

• CAS Number: 75530-94-8
• PubChem SID: 164231070
• PubChem CID: 3429951

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4628756
• LogD (pH = 7.4): 2.4639823
• Log P: 2.4639964
• Molar Refractivity: 113.4081 cm^3
• Polarizability: 42.767467 Å^3
• Polar Surface Area: 128.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol; Toluene
• Apperance: Yellow Liquid