ethyl 2-{[2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetate , CAS No.100064-06-0

CAS: 100064-06-0 Cat. No.: E999888 Molecular Weight: 354.36 PubChem CID: 1224017

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)COC1=C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)OC
• IUPAC Name: ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetate
• InChIKey: FVBSAHWAWBVFHF-UHFFFAOYSA-N
• INCHI: 1S/C20H18O6/c1-3-24-17(21)12-25-20-18(22)15-6-4-5-7-16(15)26-19(20)13-8-10-14(23-2)11-9-13/h4-11H,3,12H2,1-2H3
• Isomeric SMILES: CCOC(=O)COC1=C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)OC
• PubChem CID: 1224017
• Molecular Weight: 354.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 4'-O-methylated flavonoids
• Alternative Parents: Flavones Chromones Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4p-methoxyflavonoid-skeleton - Flavone - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Ether - Oxacycle - Carboxylic acid derivative - 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 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.
• 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: 354.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 354.11 Da
• Monoisotopic Mass: 354.11 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 547.000
• 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