5-(o-tolyloxy)-6H-anthra[1,9-cd]isoxazol-6-one , CAS No.312756-06-2

CAS: 312756-06-2 Cat. No.: O1235804 Molecular Weight: 327.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1OC2=C3C4=C(C5=CC=CC=C5C3=O)ON=C4C=C2
• IUPAC Name: 10-(2-methylphenoxy)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
• InChIKey: FWXZUUTVRFUGJN-UHFFFAOYSA-N
• INCHI: 1S/C21H13NO3/c1-12-6-2-5-9-16(12)24-17-11-10-15-18-19(17)20(23)13-7-3-4-8-14(13)21(18)25-22-15/h2-11H,1H3
• Molecular Weight: 327.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Aryl ketones Toluenes Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Diaryl ether - Phenoxy compound - Phenol ether - Aryl ketone - Toluene - Monocyclic benzene moiety - Azole - Isoxazole - Heteroaromatic compound - Ketone - Ether - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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: 327.300 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 327.09 Da
• Monoisotopic Mass: 327.09 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 523.000
• 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