7-((4'-Cyano-[1，1'-biphenyl]-4-yl)oxy)-N-hydroxyheptanamide - ≥95% , CAS No.191228-04-3

CAS: 191228-04-3 Cat. No.: O710431 Molecular Weight: 338.4 PubChem CID: 9949740

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 3.6

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C#N)C2=CC=C(C=C2)OCCCCCCC(=O)NO
• IUPAC Name: 7-[4-(4-cyanophenyl)phenoxy]-N-hydroxyheptanamide
• InChIKey: DWIYBCKFYUQVLU-UHFFFAOYSA-N
• INCHI: 1S/C20H22N2O3/c21-15-16-6-8-17(9-7-16)18-10-12-19(13-11-18)25-14-4-2-1-3-5-20(23)22-24/h6-13,24H,1-5,14H2,(H,22,23)
• Isomeric SMILES: C1=CC(=CC=C1C#N)C2=CC=C(C=C2)OCCCCCCC(=O)NO
• PubChem CID: 9949740
• Molecular Weight: 338.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: Phenoxy compounds Phenol ethers Benzonitriles Alkyl aryl ethers Hydroxamic acids Nitriles Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Phenoxy compound - Benzonitrile - Phenol ether - Alkyl aryl ether - Hydroxamic acid - Carboxylic acid derivative - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Cyanide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 338.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 338.163 Da
• Monoisotopic Mass: 338.163 Da
• Topological Polar Surface Area: 82.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 429.000
• 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