ethyl 2-{[3-(2-bromophenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate , CAS No.303119-36-0

CAS: 303119-36-0 Cat. No.: E938110 Molecular Weight: 419.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)COC1=CC2=C(C=C1)C(=O)C(=CO2)OC3=CC=CC=C3Br
• IUPAC Name: ethyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate
• InChIKey: KICHEVCHUKZJHM-UHFFFAOYSA-N
• INCHI: 1S/C19H15BrO6/c1-2-23-18(21)11-24-12-7-8-13-16(9-12)25-10-17(19(13)22)26-15-6-4-3-5-14(15)20/h3-10H,2,11H2,1H3
• Molecular Weight: 419.200

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 Carboxylic acid esters Monocarboxylic acids and derivatives Oxacyclic compounds Carbonyl compounds Organic oxides Organobromides 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 - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organobromide - Organohalogen compound - Organic oxide - Hydrocarbon derivative - 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: 419.200 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 418.005 Da
• Monoisotopic Mass: 418.005 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 548.000
• 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