{[3-(2-bromophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid , CAS No.929339-47-9

CAS: 929339-47-9 Cat. No.: B989854 PubChem CID: 24278925

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC(=O)O)OC3=CC=CC=C3Br
• IUPAC Name: 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetic acid
• InChIKey: ZFWZRISJERPULT-UHFFFAOYSA-N
• INCHI: 1S/C18H13BrO6/c1-10-18(25-14-5-3-2-4-13(14)19)17(22)12-7-6-11(8-15(12)24-10)23-9-16(20)21/h2-8H,9H2,1H3,(H,20,21)
• Isomeric SMILES: CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC(=O)O)OC3=CC=CC=C3Br
• PubChem CID: 24278925

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Phenoxyacetic acid derivatives Diarylethers Phenoxy compounds Phenol ethers Pyranones and derivatives Alkyl aryl ethers Bromobenzenes Aryl bromides Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxyacetate - Chromone - Diaryl ether - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyranone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Organic oxide - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 405.200 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 403.99 Da
• Monoisotopic Mass: 403.99 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 560.000
• 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