Ethyl 5-cyano-6-phenoxy-2-phenylnicotinate - ≥90% , CAS No.306980-14-3

CAS: 306980-14-3 Cat. No.: E1269716 Molecular Weight: 344.37 PubChem CID: 2769125

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N=C(C(=C1)C#N)OC2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate
• InChIKey: VTKBDLHBAOQTAO-UHFFFAOYSA-N
• INCHI: 1S/C21H16N2O3/c1-2-25-21(24)18-13-16(14-22)20(26-17-11-7-4-8-12-17)23-19(18)15-9-5-3-6-10-15/h3-13H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(N=C(C(=C1)C#N)OC2=CC=CC=C2)C3=CC=CC=C3
• PubChem CID: 2769125
• Molecular Weight: 344.37

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 Heteroaromatic compounds Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyridine - Diaryl ether - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenoxy compound - Phenol ether - 3-pyridinecarbonitrile - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen 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: 344.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 344.116 Da
• Monoisotopic Mass: 344.116 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 503.000
• 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