Propan-2-yl 5-(2-ethoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate , CAS No.300556-72-3

CAS: 300556-72-3 Cat. No.: P966471 Molecular Weight: 320.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)COC1=CC2=C(C=C1)OC(=C2C(=O)OC(C)C)C
• IUPAC Name: propan-2-yl 5-(2-ethoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
• InChIKey: CDTPFGSUQYTDAX-UHFFFAOYSA-N
• INCHI: 1S/C17H20O6/c1-5-20-15(18)9-21-12-6-7-14-13(8-12)16(11(4)23-14)17(19)22-10(2)3/h6-8,10H,5,9H2,1-4H3
• Molecular Weight: 320.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Furoic acid esters Benzofurans Furan-3-carboxylic acid esters Alkyl aryl ethers Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxyacetate - Furoic acid ester - Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Alkyl aryl ether - Dicarboxylic acid or derivatives - Heteroaromatic compound - Furan - Carboxylic acid ester - Oxacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 320.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 320.126 Da
• Monoisotopic Mass: 320.126 Da
• Topological Polar Surface Area: 75.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 421.000
• 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