2-[4-(4-Tert-butylphenoxy)phenyl]-1,3-dioxoisoindoline-5-carboxylic acid , CAS No.356087-74-6

CAS: 356087-74-6 Cat. No.: T1296861 PubChem CID: 1217537

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)OC2=CC=C(C=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O
• IUPAC Name: 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• InChIKey: CLMXFIXMMPNFQC-UHFFFAOYSA-N
• INCHI: 1S/C25H21NO5/c1-25(2,3)16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(27)20-13-4-15(24(29)30)14-21(20)23(26)28/h4-14H,1-3H3,(H,29,30)
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)OC2=CC=C(C=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O
• PubChem CID: 1217537

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 Phenylpropanes Isoindoles Phenoxy compounds Phenol ethers N-substituted carboxylic acid imides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phthalimide - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Phenylpropane - Phenol ether - Phenoxy compound - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Azacycle - Organoheterocyclic compound - Carboxylic acid - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - 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: 415.400 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 415.142 Da
• Monoisotopic Mass: 415.142 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 697.000
• 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