(E)-1-(azepan-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one , CAS No.433973-68-3

CAS: 433973-68-3 Cat. No.: E940358 Molecular Weight: 287.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCOC1=CC=C(C=C1)/C=C/C(=O)N2CCCCCC2
• IUPAC Name: (E)-1-(azepan-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
• InChIKey: CHGHBNKXQBKGNN-FMIVXFBMSA-N
• INCHI: 1S/C18H25NO2/c1-2-15-21-17-10-7-16(8-11-17)9-12-18(20)19-13-5-3-4-6-14-19/h7-12H,2-6,13-15H2,1H3/b12-9+
• Molecular Weight: 287.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Styrenes Phenoxy compounds Phenol ethers Azepanes Alkyl aryl ethers Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Phenoxy compound - Phenol ether - Styrene - Alkyl aryl ether - Azepane - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
• 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: 287.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 287.189 Da
• Monoisotopic Mass: 287.189 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 324.000
• 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