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

• ChemBase ID: 86023
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: n1c(c(c(c(c1C)C(=O)OC)c1ccc(cc1)OC)C(=O)OC)C
• Canonical SMILES: COc1ccc(cc1)c1c(C(=O)OC)c(C)nc(c1C(=O)OC)C
• InChI: InChI=1S/C18H19NO5/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/h6-9H,1-5H3
• InChIKey: NKKFNUJHUBOXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 119789-09-2
• MDL Number: MFCD00085028
• PubChem SID: 162073139
• PubChem CID: 2739835

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4677508
• LogD (pH = 7.4): 2.5141954
• Log P: 2.5148218
• Molar Refractivity: 88.7341 cm^3
• Polarizability: 35.276234 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%