1-(2-Hydroxy-3-propyl-4-((4-(1H-tetrazol-5-ylmethyl)phenoxy)methyl)phenyl)ethanone , CAS No.97581-70-9

CAS: 97581-70-9 Cat. No.: H1279531 Molecular Weight: 366.4

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CCCC1=C(C=CC(=C1O)C(=O)C)COC2=CC=C(C=C2)CC3=NNN=N3
• IUPAC Name: 1-[2-hydroxy-3-propyl-4-[[4-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]phenyl]ethanone
• InChIKey: OKLGLROKXFUYEI-UHFFFAOYSA-N
• INCHI: 1S/C20H22N4O3/c1-3-4-18-15(7-10-17(13(2)25)20(18)26)12-27-16-8-5-14(6-9-16)11-19-21-23-24-22-19/h5-10,26H,3-4,11-12H2,1-2H3,(H,21,22,23,24)
• Molecular Weight: 366.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Acetophenones Phenoxy compounds Phenol ethers Aryl alkyl ketones Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Tetrazoles Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Phenylpropane - Phenoxy compound - Benzoyl - Phenol ether - Aryl alkyl ketone - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Vinylogous acid - Tetrazole - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 366.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 366.169 Da
• Monoisotopic Mass: 366.169 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 470.000
• 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