tert-Butyl2-{3-[3-(3，4-dimethoxyphenyl)propanoyl]phenoxy}acetate - ≥98% , CAS No.178445-86-8

CAS: 178445-86-8 Cat. No.: T700682 PubChem CID: 2771667

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)COC1=CC=CC(=C1)C(=O)CCC2=CC(=C(C=C2)OC)OC
• IUPAC Name: tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate
• InChIKey: ALZNWMXUAQSCSA-UHFFFAOYSA-N
• INCHI: 1S/C23H28O6/c1-23(2,3)29-22(25)15-28-18-8-6-7-17(14-18)19(24)11-9-16-10-12-20(26-4)21(13-16)27-5/h6-8,10,12-14H,9,11,15H2,1-5H3
• Isomeric SMILES: CC(C)(C)OC(=O)COC1=CC=CC(=C1)C(=O)CCC2=CC(=C(C=C2)OC)OC
• Alternate CAS: 178445-86-8
• PubChem CID: 2771667

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Phenoxyacetic acid derivatives Butyrophenones Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenoxyacetate - Dimethoxybenzene - O-dimethoxybenzene - Phenylketone - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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: 400.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 400.189 Da
• Monoisotopic Mass: 400.189 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 526.000
• 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