Sbb055408 - ≥95% , CAS No.73911-01-0

CAS: 73911-01-0 Cat. No.: S1037768 Molecular Weight: 283.29 PubChem CID: 5337512

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=CC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: (E)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
• InChIKey: YPBJAJKMNVQHFX-JXMROGBWSA-N
• INCHI: 1S/C16H13NO4/c1-21-15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(11-13)17(19)20/h2-11H,1H3/b10-7+
• Isomeric SMILES: COC1=CC=C(C=C1)/C=C/C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• PubChem CID: 5337512
• Molecular Weight: 283.29

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: Retrochalcones
• Alternative Parents: Cinnamic acids and derivatives Nitrobenzenes Anisoles Aryl ketones Benzoyl derivatives Styrenes Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Acryloyl compounds Enones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Cinnamic acid or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Styrene - Methoxybenzene - Benzoyl - Aryl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - C-nitro compound - Organic nitro compound - Ketone - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones 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: 283.280 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 283.084 Da
• Monoisotopic Mass: 283.084 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 394.000
• 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