(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one , CAS No.1186396-66-6

CAS: 1186396-66-6 Cat. No.: E1242241 Molecular Weight: 337.8

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=CC(=C(N=C2C=C1)Cl)/C=C/C(=O)C3=CC=C(C=C3)OC
• IUPAC Name: (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
• InChIKey: MHSSASSWLPJGFN-UXBLZVDNSA-N
• INCHI: 1S/C20H16ClNO2/c1-13-3-9-18-16(11-13)12-15(20(21)22-18)6-10-19(23)14-4-7-17(24-2)8-5-14/h3-12H,1-2H3/b10-6+
• Molecular Weight: 337.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: Phenoxy compounds Anisoles Methoxybenzenes Aryl ketones Benzoyl derivatives 2-halopyridines Alkyl aryl ethers Aryl chlorides Acryloyl compounds Heteroaromatic compounds Enones Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Anisole - Benzoyl - Phenol ether - Aryl ketone - Methoxybenzene - Phenoxy compound - 2-halopyridine - Alkyl aryl ether - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Ether - Azacycle - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 337.800 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 337.087 Da
• Monoisotopic Mass: 337.087 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 459.000
• 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