N-benzyl-2-(2-bromo-4-formyl-6-methoxyphenoxy)acetamide , CAS No.486994-12-1

CAS: 486994-12-1 Cat. No.: N1001023 Molecular Weight: 378.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C(=CC(=C1)C=O)Br)OCC(=O)NCC2=CC=CC=C2
• IUPAC Name: N-benzyl-2-(2-bromo-4-formyl-6-methoxyphenoxy)acetamide
• InChIKey: YNJZHBBKWZVLKG-UHFFFAOYSA-N
• INCHI: 1S/C17H16BrNO4/c1-22-15-8-13(10-20)7-14(18)17(15)23-11-16(21)19-9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3,(H,19,21)
• Molecular Weight: 378.200

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzaldehydes Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Benzaldehyde - Benzoyl - Phenol ether - Methoxybenzene - Phenoxy compound - Aryl-aldehyde - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organobromide - Carbonyl group - Organonitrogen compound - Aldehyde - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 378.200 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 377.026 Da
• Monoisotopic Mass: 377.026 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 387.000
• 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