3-[(2-Methoxyethoxy)carbonyl]-2-methyl-1-benzofuran-5-yl morpholine-4-carboxylate , CAS No.300772-85-4

CAS: 300772-85-4 Cat. No.: M938207 Molecular Weight: 363.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(O1)C=CC(=C2)OC(=O)N3CCOCC3)C(=O)OCCOC
• IUPAC Name: [3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] morpholine-4-carboxylate
• InChIKey: ADTYHJXRINIPHN-UHFFFAOYSA-N
• INCHI: 1S/C18H21NO7/c1-12-16(17(20)24-10-9-22-2)14-11-13(3-4-15(14)25-12)26-18(21)19-5-7-23-8-6-19/h3-4,11H,5-10H2,1-2H3
• Molecular Weight: 363.400

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 Morpholine carboxylic acids Furan-3-carboxylic acid esters Benzenoids Carbamate esters Heteroaromatic compounds Carboxylic acid esters Organic carbonic acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furoic acid ester - Benzofuran - Morpholine-4-carboxylic acid - Morpholine-4-carboxylic acid or derivatives - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Morpholine - Oxazinane - Benzenoid - Furan - Carbamic acid ester - Heteroaromatic compound - Carboxylic acid ester - Carbonic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Oxacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - 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: 363.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 363.132 Da
• Monoisotopic Mass: 363.132 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 494.000
• 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