Ethyl 2-benzoyl-4-(4-bromophenyl)-4-oxobutanoate - ≥95% , CAS No.29113-49-3

CAS: 29113-49-3 Cat. No.: E964641 Molecular Weight: 389.25 PubChem CID: 4049864

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CC(=O)C1=CC=C(C=C1)Br)C(=O)C2=CC=CC=C2
• IUPAC Name: ethyl 2-benzoyl-4-(4-bromophenyl)-4-oxobutanoate
• InChIKey: LSYAQULUWRJCCX-UHFFFAOYSA-N
• INCHI: 1S/C19H17BrO4/c1-2-24-19(23)16(18(22)14-6-4-3-5-7-14)12-17(21)13-8-10-15(20)11-9-13/h3-11,16H,2,12H2,1H3
• PubChem CID: 4049864
• Molecular Weight: 389.25

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: Alkyl-phenylketones Butyrophenones Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Bromobenzenes Beta-keto acids and derivatives Aryl bromides 1,3-dicarbonyl compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Norlignan skeleton - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Gamma-keto acid - Beta-keto acid - Bromobenzene - Fatty acid ester - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - 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: 389.200 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 388.031 Da
• Monoisotopic Mass: 388.031 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 448.000
• 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