2',4'-Dimethoxychalcone - ≥98% , CAS No.1154-77-4

CAS: 1154-77-4 Cat. No.: D1048415 Formule: C₁₇H₁₆O₃ Poids moléculaire: 268.31 PubChem CID: 5837330

QUALITÉ & PURETÉ ≥98%

Storage

Room temperature

Spécifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

Sourires canoniques

COC1=CC(=C(C=C1)C(=O)C=CC2=CC=CC=C2)OC

IUPAC Name

(E)-1-(2,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one

InChIKey

ZRDCNUALRUCCPA-DHZHZOJOSA-N

INCHI

1S/C17H16O3/c1-19-14-9-10-15(17(12-14)20-2)16(18)11-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b11-8+

Isomères SMILES

COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2)OC

PubChem CID

5837330

Poids moléculaire

268.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Dimethoxybenzenes Styrenes Phenoxy compounds Benzoyl derivatives Aryl ketones Anisoles Alkyl aryl ethers Enones Acryloyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Dimethoxybenzene - M-dimethoxybenzene - Anisole - Benzoyl - Phenol ether - Styrene - Phenoxy compound - Aryl ketone - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - Ketone - Ether - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

Propriétés chimiques et physiques

• Poids moléculaire: 268.310 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 268.11 Da
• Monoisotopic Mass: 268.11 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 331.000
• 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