3-(5-(4-Chlorophenyl)-2-furyl)-2-cyano-N-(5-quinolinyl)acrylamide - ≥95% , CAS No.304896-27-3

CAS: 304896-27-3 Cat. No.: C934248 Molecular Weight: 399.800 EC Number: 684-035-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=CC=N2)C(=C1)NC(=O)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)Cl)/C#N
• IUPAC Name: (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide
• InChIKey: RINIKNCKOKAPGE-DTQAZKPQSA-N
• INCHI: 1S/C23H14ClN3O2/c24-17-8-6-15(7-9-17)22-11-10-18(29-22)13-16(14-25)23(28)27-21-5-1-4-20-19(21)3-2-12-26-20/h1-13H,(H,27,28)/b16-13+
• Molecular Weight: 399.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: N-arylamides Chlorobenzenes Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Furans Secondary carboxylic acid amides Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Furan - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Carbonitrile - Nitrile - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 399.800 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 399.077 Da
• Monoisotopic Mass: 399.077 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 664.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1