3-(4-Chlorophenoxy)-2-phenyl-4-quinolinecarboxylic acid - ≥90% , CAS No.338400-74-1

CAS: 338400-74-1 Cat. No.: C949054 Molecular Weight: 375.81 PubChem CID: 1471536

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2OC4=CC=C(C=C4)Cl)C(=O)O
• IUPAC Name: 3-(4-chlorophenoxy)-2-phenylquinoline-4-carboxylic acid
• InChIKey: JNVWYYOEZYFXMH-UHFFFAOYSA-N
• INCHI: 1S/C22H14ClNO3/c23-15-10-12-16(13-11-15)27-21-19(22(25)26)17-8-4-5-9-18(17)24-20(21)14-6-2-1-3-7-14/h1-13H,(H,25,26)
• Isomeric SMILES: C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2OC4=CC=C(C=C4)Cl)C(=O)O
• PubChem CID: 1471536
• Molecular Weight: 375.81

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Quinoline carboxylic acids Phenylpyridines Diarylethers Pyridinecarboxylic acids Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Quinoline-4-carboxylic acid - 2-phenylpyridine - Diaryl ether - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenol ether - Phenoxy compound - Chlorobenzene - Halobenzene - Benzenoid - Pyridine - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl 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: 375.800 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 375.066 Da
• Monoisotopic Mass: 375.066 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 502.000
• 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