N-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-chloro-2-methylphenyl]-2H-tetrazole-5-carboxamide , CAS No.3082609

CAS: 3082609 Cat. No.: N969812 Molecular Weight: 487.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=C(C=C(C(=C2)NC(=O)C3=NNN=N3)C)Cl
• IUPAC Name: N-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-chloro-2-methylphenyl]-2H-tetrazole-5-carboxamide
• InChIKey: KOMGKDHFTYYZRF-UHFFFAOYSA-N
• INCHI: 1S/C23H26ClN5O5/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29)
• Molecular Weight: 487.900

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Alkyl-phenylketones Acetophenones Phenylpropanes 2-heteroaryl carboxamides Aryl alkyl ketones Benzoyl derivatives Phenol ethers Phenoxy compounds Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Toluenes Aryl chlorides Heteroaromatic compounds Vinylogous acids Tetrazoles Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Alkyl-phenylketone - Acetophenone - Phenylpropane - Phenylketone - 2-heteroaryl carboxamide - Phenoxy compound - Benzoyl - Phenol ether - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Toluene - Aryl chloride - Aryl halide - Vinylogous acid - Heteroaromatic compound - Azole - Tetrazole - Ketone - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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

Chemical and Physical Properties

• Molecular Weight: 487.900 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 487.162 Da
• Monoisotopic Mass: 487.162 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 674.000
• 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