(E)-1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)prop-2-en-1-ol - ≥95% , CAS No.149968-10-5

CAS: 149968-10-5 Cat. No.: E1354436 Peso molecular: 321.8 PubChem CID: 11782229

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C=CC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)O
• IUPAC Name: 1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]prop-2-en-1-ol
• InChIKey: PITUINHIXKJYJX-UXBLZVDNSA-N
• INCHI: 1S/C20H16ClNO/c1-2-20(23)16-5-3-4-14(12-16)6-10-18-11-8-15-7-9-17(21)13-19(15)22-18/h2-13,20,23H,1H2/b10-6+
• Isómeros SMILES: C=CC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)O
• PubChem CID: 11782229
• Peso molecular: 321.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: Styrenes Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Styrene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Secondary alcohol - Azacycle - Alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms.
• 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

Propiedades químicas y físicas

• Peso molecular: 321.800 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 321.092 Da
• Monoisotopic Mass: 321.092 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 424.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1