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

CAS: 1154-77-4 Cat. No.: D1048415 分子式: C₁₇H₁₆O₃ 分子量: 268.31 PubChem CID: 5837330

グレード＆純度 ≥98%

Storage

Room temperature

仕様

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

カノニカル・スマイル

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+

異性体SMILES

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

PubChem CID

5837330

分子量

268.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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