Ethyl 4-[3-(2-ethoxy-2-oxoethyl)phenyl]benzoate , CAS No.1375068-97-5

CAS: 1375068-97-5 Cat. No.: E1000584 Molecular Weight: 312.36 PubChem CID: 70699876

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC1=CC(=CC=C1)C2=CC=C(C=C2)C(=O)OCC
• IUPAC Name: ethyl 4-[3-(2-ethoxy-2-oxoethyl)phenyl]benzoate
• InChIKey: XPURNHDUQKEISG-UHFFFAOYSA-N
• INCHI: 1S/C19H20O4/c1-3-22-18(20)13-14-6-5-7-17(12-14)15-8-10-16(11-9-15)19(21)23-4-2/h5-12H,3-4,13H2,1-2H3
• Isomeric SMILES: CCOC(=O)CC1=CC(=CC=C1)C2=CC=C(C=C2)C(=O)OCC
• PubChem CID: 70699876
• Molecular Weight: 312.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 312.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 312.136 Da
• Monoisotopic Mass: 312.136 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 385.000
• 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