Propan-2-yl 5-[2-(diethylamino)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate , CAS No.300674-41-3

CAS: 300674-41-3 Cat. No.: P981273 Molecular Weight: 347.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN(CC)C(=O)COC1=CC2=C(C=C1)OC(=C2C(=O)OC(C)C)C
• IUPAC Name: propan-2-yl 5-[2-(diethylamino)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
• InChIKey: FSAWNIQWGFRRJA-UHFFFAOYSA-N
• INCHI: 1S/C19H25NO5/c1-6-20(7-2)17(21)11-23-14-8-9-16-15(10-14)18(13(5)25-16)19(22)24-12(3)4/h8-10,12H,6-7,11H2,1-5H3
• Molecular Weight: 347.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Furoic acid esters Furan-3-carboxylic acid esters Alkyl aryl ethers Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furoic acid ester - Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Alkyl aryl ether - Benzenoid - Furan - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Oxacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: 347.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 347.173 Da
• Monoisotopic Mass: 347.173 Da
• Topological Polar Surface Area: 69.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 463.000
• 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