4-methoxy-2-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]phenyl 3-nitrobenzoate , CAS No.1164454-45-8

CAS: 1164454-45-8 Cat. No.: M935224 Molecular Weight: 409.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)OC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)/C=C/C3=CC=CS3
• IUPAC Name: [4-methoxy-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 3-nitrobenzoate
• InChIKey: WXRQSSDKZSUSFS-CMDGGOBGSA-N
• INCHI: 1S/C21H15NO6S/c1-27-16-7-10-20(18(13-16)19(23)9-8-17-6-3-11-29-17)28-21(24)14-4-2-5-15(12-14)22(25)26/h2-13H,1H3/b9-8+
• Molecular Weight: 409.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Nitrobenzoic acids and derivatives Benzoic acid esters Phenol esters Nitrobenzenes Anisoles Aryl ketones Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Thiophenes Heteroaromatic compounds Enones Acryloyl compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Depside backbone - Nitrobenzoate - Benzoate ester - Phenol ester - Nitrobenzene - Benzoic acid or derivatives - Phenoxy compound - Nitroaromatic compound - Phenol ether - Benzoyl - Aryl ketone - Anisole - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Thiophene - Heteroaromatic compound - Ketone - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic zwitterion - Organic salt - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 409.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 409.062 Da
• Monoisotopic Mass: 409.062 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 633.000
• 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