Ethyl 5-cyano-6-(4-fluorophenoxy)-2-phenylnicotinate - ≥90% , CAS No.306980-17-6

CAS: 306980-17-6 Cat. No.: E981593 Molecular Weight: 362.36 PubChem CID: 2769128

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N=C(C(=C1)C#N)OC2=CC=C(C=C2)F)C3=CC=CC=C3
• IUPAC Name: ethyl 5-cyano-6-(4-fluorophenoxy)-2-phenylpyridine-3-carboxylate
• InChIKey: YYEWCRJAUKIKEQ-UHFFFAOYSA-N
• INCHI: 1S/C21H15FN2O3/c1-2-26-21(25)18-12-15(13-23)20(27-17-10-8-16(22)9-11-17)24-19(18)14-6-4-3-5-7-14/h3-12H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(N=C(C(=C1)C#N)OC2=CC=C(C=C2)F)C3=CC=CC=C3
• PubChem CID: 2769128
• Molecular Weight: 362.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Diarylethers Pyridinecarboxylic acids Phenoxy compounds Phenol ethers 3-pyridinecarbonitriles Fluorobenzenes Aryl fluorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Nitriles Monocarboxylic acids and derivatives Organic oxides Organofluorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyridine - Diaryl ether - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Phenoxy compound - 3-pyridinecarbonitrile - Phenol ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 362.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 362.107 Da
• Monoisotopic Mass: 362.107 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 535.000
• 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