3,5-Diethyl 4-[5-(2-chlorophenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate , CAS No.136565-35-0

CAS: 136565-35-0 Cat. No.: D958856 Molecular Weight: 429.900 EC Number: 159-641-0

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(NC(=C(C1C2=CC=C(O2)C3=CC=CC=C3Cl)C(=O)OCC)C)C
• IUPAC Name: diethyl 4-[5-(2-chlorophenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: OMAFOSPPVBWRMB-UHFFFAOYSA-N
• INCHI: 1S/C23H24ClNO5/c1-5-28-22(26)19-13(3)25-14(4)20(23(27)29-6-2)21(19)18-12-11-17(30-18)15-9-7-8-10-16(15)24/h7-12,21,25H,5-6H2,1-4H3
• Molecular Weight: 429.900

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: Chlorobenzenes Aryl chlorides Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Furans Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Enamines Dialkylamines Oxacyclic compounds Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Furan - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Enamine - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Amine - Organochloride - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen 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: 429.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 429.134 Da
• Monoisotopic Mass: 429.134 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 691.000
• 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