4-hydroxy-2-oxo-N'-(2-phenoxyacetyl)-1-propyl-quinoline-3-carbohydrazide , CAS No.54697773

CAS: 54697773 Cat. No.: H943427 Molecular Weight: 395.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNC(=O)COC3=CC=CC=C3)O
• IUPAC Name: 4-hydroxy-2-oxo-N'-(2-phenoxyacetyl)-1-propylquinoline-3-carbohydrazide
• InChIKey: IZNKJGFZHLQYGG-UHFFFAOYSA-N
• INCHI: 1S/C21H21N3O5/c1-2-12-24-16-11-7-6-10-15(16)19(26)18(21(24)28)20(27)23-22-17(25)13-29-14-8-4-3-5-9-14/h3-11,26H,2,12-13H2,1H3,(H,22,25)(H,23,27)
• Molecular Weight: 395.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Hydroquinolones Hydroxyquinolines Hydroquinolines Pyridinecarboxylic acids and derivatives Phenol ethers Phenoxy compounds Pyridinones Hydroxypyridines Alkyl aryl ethers Vinylogous acids Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acid hydrazides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Dihydroquinolone - Hydroxyquinoline - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Phenol ether - Phenoxy compound - Hydroxypyridine - Alkyl aryl ether - Pyridinone - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Carboxylic acid hydrazide - Lactam - Carboxylic acid derivative - Ether - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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: 395.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 395.148 Da
• Monoisotopic Mass: 395.148 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 657.000
• 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