Diethyl 4-(4-chlorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate , CAS No.146763-33-9

CAS: 146763-33-9 Cat. No.: D947044 Molecular Weight: 470.000

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(C(=C(C1C2=CC=C(C=C2)Cl)C(=O)OCC)C)C3=CC=C(C=C3)OC)C
• IUPAC Name: diethyl 4-(4-chlorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
• InChIKey: BDFKTLSPKYBMCX-UHFFFAOYSA-N
• INCHI: 1S/C26H28ClNO5/c1-6-32-25(29)22-16(3)28(20-12-14-21(31-5)15-13-20)17(4)23(26(30)33-7-2)24(22)18-8-10-19(27)11-9-18/h8-15,24H,6-7H2,1-5H3
• Molecular Weight: 470.000

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines
        • Level5 Dihydropyridines
          • Level6 Dihydropyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Dihydropyridines
• Direct Parent: Dihydropyridinecarboxylic acids and derivatives
• Alternative Parents: Aminophenyl ethers Methoxyanilines Tertiary alkylarylamines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Chlorobenzenes Aryl chlorides Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Amino acids and derivatives Enamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminophenyl ether - Dihydropyridinecarboxylic acid derivative - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Dicarboxylic acid or derivatives - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Enamine - Ether - Organonitrogen compound - Organooxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. These are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 470.000 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 469.166 Da
• Monoisotopic Mass: 469.166 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 734.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1