4-(3-Chloro-4-ureidophenoxy)-7-methoxyquinoline-6-carboxamide - ≥98% , CAS No.417719-51-8

CAS: 417719-51-8 Cat. No.: C942725 Molecular Weight: 386.79 PubChem CID: 22936448

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)N)Cl
• IUPAC Name: 4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
• InChIKey: LBVQYBKTDGVCTR-UHFFFAOYSA-N
• INCHI: 1S/C18H15ClN4O4/c1-26-16-8-14-10(7-11(16)17(20)24)15(4-5-22-14)27-9-2-3-13(12(19)6-9)23-18(21)25/h2-8H,1H3,(H2,20,24)(H3,21,23,25)
• Isomeric SMILES: COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)N)Cl
• PubChem CID: 22936448
• Molecular Weight: 386.79

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 carboxamides
• Alternative Parents: Diarylethers N-phenylureas Phenoxy compounds Anisoles Alkyl aryl ethers Chlorobenzenes Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Ureas Primary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-6-carboxamide - Diaryl ether - N-phenylurea - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Carboxamide group - Urea - Primary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups.
• 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: 386.800 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 386.078 Da
• Monoisotopic Mass: 386.078 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 551.000
• 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