5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]-1H-isoindole-1,3(2H)-dione , CAS No.301354-01-8

CAS: 301354-01-8 Cat. No.: B1233753 Molecular Weight: 422.3 EC Number: 163-220-7

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)OC2=CC=C(C=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)Br)C
• IUPAC Name: 5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione
• InChIKey: FLQHVDNMQKXBLV-UHFFFAOYSA-N
• INCHI: 1S/C22H16BrNO3/c1-13-4-3-5-20(14(13)2)27-17-9-7-16(8-10-17)24-21(25)18-11-6-15(23)12-19(18)22(24)26/h3-12H,1-2H3
• Molecular Weight: 422.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phthalimides Diarylethers Isoindoles o-Xylenes Phenoxy compounds Phenol ethers N-substituted carboxylic acid imides Aryl bromides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phthalimide - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Phenoxy compound - Phenol ether - O-xylene - Xylene - Aryl bromide - Aryl halide - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Ether - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organobromide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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: 422.300 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 421.031 Da
• Monoisotopic Mass: 421.031 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 574.000
• 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