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

• ChemBase ID: 86022
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: N1C(=C(C(c2ccc(cc2)OC)C(=C1C)C(=O)OC)C(=O)OC)C
• Canonical SMILES: COc1ccc(cc1)C1C(=C(C)NC(=C1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C18H21NO5/c1-10-14(17(20)23-4)16(12-6-8-13(22-3)9-7-12)15(11(2)19-10)18(21)24-5/h6-9,16,19H,1-5H3
• InChIKey: IAXDEFZXLVTHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73257-47-3
• MDL Number: MFCD00085027
• PubChem SID: 162073138
• PubChem CID: 614332

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.423915
• LogD (pH = 7.4): 1.7125779
• Log P: 1.7178389
• Molar Refractivity: 91.3032 cm^3
• Polarizability: 34.57542 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%