2-Ethoxy-4-formylphenyl 4-chlorobenzoate , CAS No.431985-11-4

CAS: 431985-11-4 Cat. No.: E1045466 PubChem CID: 2068121

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=CC(=C1)C=O)OC(=O)C2=CC=C(C=C2)Cl
• IUPAC Name: (2-ethoxy-4-formylphenyl) 4-chlorobenzoate
• InChIKey: YIZWPZKKYYJJMS-UHFFFAOYSA-N
• INCHI: 1S/C16H13ClO4/c1-2-20-15-9-11(10-18)3-8-14(15)21-16(19)12-4-6-13(17)7-5-12/h3-10H,2H2,1H3
• Isomeric SMILES: CCOC1=C(C=CC(=C1)C=O)OC(=O)C2=CC=C(C=C2)Cl
• PubChem CID: 2068121

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenol esters Benzoic acid esters 4-halobenzoic acids and derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives Benzaldehydes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Phenol ether - Benzaldehyde - Phenoxy compound - Benzoyl - Aryl-aldehyde - Alkyl aryl ether - Chlorobenzene - Halobenzene - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 304.720 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 304.05 Da
• Monoisotopic Mass: 304.05 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 352.000
• 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