Diethyl (3-oxo-1,3-diphenylpropyl)propanedioate , CAS No.7472-83-5

CAS: 7472-83-5 Cat. No.: D1302401 Molecular Weight: 368.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C(CC(=O)C1=CC=CC=C1)C2=CC=CC=C2)C(=O)OCC
• IUPAC Name: diethyl 2-(3-oxo-1,3-diphenylpropyl)propanedioate
• InChIKey: GUJPBXVQEMZFLL-UHFFFAOYSA-N
• INCHI: 1S/C22H24O5/c1-3-26-21(24)20(22(25)27-4-2)18(16-11-7-5-8-12-16)15-19(23)17-13-9-6-10-14-17/h5-14,18,20H,3-4,15H2,1-2H3
• Molecular Weight: 368.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lignans, neolignans and related compounds
• Alternative Parents: Retro-dihydrochalcones Alkyl-phenylketones Butyrophenones Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Norlignan skeleton - Retro-dihydrochalcone - Linear 1,3-diarylpropanoid - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - 1,3-dicarbonyl compound - Benzenoid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
• 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: 368.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 368.162 Da
• Monoisotopic Mass: 368.162 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 471.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1