2-Ethoxy-4-formylphenyl 2-furoate , CAS No.342592-57-8

CAS: 342592-57-8 Cat. No.: E1038123 PubChem CID: 672303

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=CC(=C1)C=O)OC(=O)C2=CC=CO2
• IUPAC Name: (2-ethoxy-4-formylphenyl) furan-2-carboxylate
• InChIKey: MKLYKPSRZZUUDT-UHFFFAOYSA-N
• INCHI: 1S/C14H12O5/c1-2-17-13-8-10(9-15)5-6-11(13)19-14(16)12-4-3-7-18-12/h3-9H,2H2,1H3
• Isomeric SMILES: CCOC1=C(C=CC(=C1)C=O)OC(=O)C2=CC=CO2
• PubChem CID: 672303

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Furoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Benzaldehydes Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ester - Furoic acid ester - Furoic acid or derivatives - Phenoxy compound - Benzaldehyde - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Heteroaromatic compound - Furan - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Aldehyde - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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: 260.240 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 260.068 Da
• Monoisotopic Mass: 260.068 Da
• Topological Polar Surface Area: 65.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 317.000
• 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