(2E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile , CAS No.618389-77-8

CAS: 618389-77-8 Cat. No.: E946969 Peso molecular: 292.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3O2)O
• IUPAC Name: (E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
• InChIKey: NBUYXGHZLAQHCO-XYOKQWHBSA-N
• INCHI: 1S/C17H12N2O3/c1-21-16-9-11(6-7-14(16)20)8-12(10-18)17-19-13-4-2-3-5-15(13)22-17/h2-9,20H,1H3/b12-8+
• Peso molecular: 292.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Benzoxazoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxazoles Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Methoxyphenol - Benzoxazole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Oxazole - Nitrile - Carbonitrile - Ether - Oxacycle - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 292.290 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 292.085 Da
• Monoisotopic Mass: 292.085 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 470.000
• 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