3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-methylphenyl)-, ethyl 2-propynyl ester
Basic information
- CAS
39562-66-8- Standard SMILES
C#CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C- InChIKey
MGRFELFEFOFMSO-UHFFFAOYSA-N- Molecular formula
- C21H23NO4
- Average molar mass
- 353.4 g/mol
- Monoisotopic mass
- 353.16270821
Names & identifiers
- Preferred name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-methylphenyl)-, ethyl 2-propynyl ester
- IUPAC
- 3-O-ethyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Names & synonyms
39562-66-83,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-methylphenyl)-, ethyl 2-propynyl esterRefChem:1066012ethyl prop-2-yn-1-yl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylateEthyl 2-propynyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydro-3,5-pyridine dicarboxylateSCHEMBL11777902DTXSID00960170
Database identifiers
- CAS
39562-66-8- PubChem CID
- 217747
- DTXSID
DTXSID00960170
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 679
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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