N-Biphenyl-2-yl-2-(4-formyl-phenoxy)-acetamide , CAS No.17172-60-0

CAS: 17172-60-0 Cat. No.: N1005036 Molecular Weight: 331.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)COC3=CC=C(C=C3)C=O
• IUPAC Name: 2-(4-formylphenoxy)-N-(2-phenylphenyl)acetamide
• InChIKey: JTBOXNJTXICJKY-UHFFFAOYSA-N
• INCHI: 1S/C21H17NO3/c23-14-16-10-12-18(13-11-16)25-15-21(24)22-20-9-5-4-8-19(20)17-6-2-1-3-7-17/h1-14H,15H2,(H,22,24)
• Molecular Weight: 331.400

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: Biphenyls and derivatives
• Alternative Parents: Anilides Phenoxy compounds Phenol ethers N-arylamides Benzoyl derivatives Benzaldehydes Alkyl aryl ethers Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Anilide - Phenoxy compound - Benzaldehyde - Benzoyl - N-arylamide - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aldehyde - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C 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: 331.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 331.121 Da
• Monoisotopic Mass: 331.121 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 425.000
• 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