methyl 4-{[7-(2-ethoxy-2-oxoethoxy)-2-methyl-4-oxo-4H-chromen-3-yl]oxy}benzoate , CAS No.298193-21-2

CAS: 298193-21-2 Cat. No.: M949095 Molecular Weight: 412.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)COC1=CC2=C(C=C1)C(=O)C(=C(O2)C)OC3=CC=C(C=C3)C(=O)OC
• IUPAC Name: methyl 4-[7-(2-ethoxy-2-oxoethoxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate
• InChIKey: DWPHLBPUKCMCLG-UHFFFAOYSA-N
• INCHI: 1S/C22H20O8/c1-4-27-19(23)12-28-16-9-10-17-18(11-16)29-13(2)21(20(17)24)30-15-7-5-14(6-8-15)22(25)26-3/h5-11H,4,12H2,1-3H3
• Molecular Weight: 412.400

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 Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Pyranones and derivatives Alkyl aryl ethers Dicarboxylic acids and derivatives Methyl esters Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Diaryl ether - Phenoxyacetate - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Pyran - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Ether - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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: 412.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 412.116 Da
• Monoisotopic Mass: 412.116 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 677.000
• 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