3-(3,4-dimethoxyphenyl)methyl 5-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 173569
• Molecular Formular: C26H26F3NO6
• Molecular Mass: 505.4829496
• Monoisotopic Mass: 505.17122222
• SMILES: C1(C(=C(NC(=C1C(=O)OCc1ccc(c(c1)OC)OC)C)C)C(=O)OC)c1c(cccc1)C(F)(F)F
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)C(=O)OCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C26H26F3NO6/c1-14-21(24(31)35-5)23(17-8-6-7-9-18(17)26(27,28)29)22(15(2)30-14)25(32)36-13-16-10-11-19(33-3)20(12-16)34-4/h6-12,23,30H,13H2,1-5H3
• InChIKey: VBLWRCROIDERDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)methyl 5-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)methyl 5-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: 5-Methyl 3-(3',4'-Dimethoxybenzyl)-1,4-Dihydro-2,6-dimethyl-5-(2'-trifluoromethyl)phenyl-3,5-pyridinedicarboxylate

Database IDs

• CAS Number: 887407-05-8
• PubChem SID: 164229479
• PubChem CID: 5059084

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9093406
• LogD (pH = 7.4): 4.1581826
• Log P: 4.162489
• Molar Refractivity: 128.3527 cm^3
• Polarizability: 47.769566 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; DMF
• Apperance: Light Yellow Syrup