methyl (2E)-3-(4-nitrophenyl)-2-phenylacrylate , CAS No.42443-21-0

CAS: 42443-21-0 Cat. No.: M982108 PubChem CID: 713152

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C(=CC1=CC=C(C=C1)[N+](=O)[O-])C2=CC=CC=C2
• IUPAC Name: methyl (E)-3-(4-nitrophenyl)-2-phenylprop-2-enoate
• InChIKey: YKKWDCDQTMQFQI-RVDMUPIBSA-N
• INCHI: 1S/C16H13NO4/c1-21-16(18)15(13-5-3-2-4-6-13)11-12-7-9-14(10-8-12)17(19)20/h2-11H,1H3/b15-11+
• Isomeric SMILES: COC(=O)/C(=C/C1=CC=C(C=C1)[N+](=O)[O-])/C2=CC=CC=C2
• PubChem CID: 713152

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Cinnamic acid esters Nitrobenzenes Styrenes Nitroaromatic compounds Fatty acid esters Methyl esters Enoate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Cinnamic acid or derivatives - Cinnamic acid ester - Nitrobenzene - Nitroaromatic compound - Styrene - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 3.700
• 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: 399.000
• 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