(2E)-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one - ≥95% , CAS No.394-26-3

CAS: 394-26-3 Cat. No.: E951799 PubChem CID: 5719418

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)C(=O)C=CC2=CC=C(C=C2)F)OC
• IUPAC Name: (E)-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one
• InChIKey: FRCWAQMDSSPPFN-BJMVGYQFSA-N
• INCHI: 1S/C17H15FO3/c1-20-14-8-9-15(17(11-14)21-2)16(19)10-5-12-3-6-13(18)7-4-12/h3-11H,1-2H3/b10-5+
• Isomeric SMILES: COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)F)OC
• PubChem CID: 5719418

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Cinnamic acids and derivatives Dimethoxybenzenes Styrenes Phenoxy compounds Benzoyl derivatives Aryl ketones Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Enones Acryloyl compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Cinnamic acid or derivatives - Dimethoxybenzene - M-dimethoxybenzene - Phenoxy compound - Benzoyl - Phenol ether - Styrene - Aryl ketone - Anisole - Methoxybenzene - Alkyl aryl ether - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - Ketone - Ether - Organohalogen compound - Organofluoride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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: 286.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 286.101 Da
• Monoisotopic Mass: 286.101 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 361.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1