(2E)-2-(1,3-benzoxazol-2-yl)-3-(pyridin-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one , CAS No.496011-51-9

CAS: 496011-51-9 Cat. No.: E965957 Molecular Weight: 416.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C(=O)/C(=C/C2=CN=CC=C2)/C3=NC4=CC=CC=C4O3
• IUPAC Name: (E)-2-(1,3-benzoxazol-2-yl)-3-pyridin-3-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• InChIKey: IJENBVWCHXPVBD-BOPFTXTBSA-N
• INCHI: 1S/C24H20N2O5/c1-28-20-12-16(13-21(29-2)23(20)30-3)22(27)17(11-15-7-6-10-25-14-15)24-26-18-8-4-5-9-19(18)31-24/h4-14H,1-3H3/b17-11-
• Molecular Weight: 416.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Phenoxy compounds Anisoles Aryl ketones Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Pyridines and derivatives Alpha-branched alpha,beta-unsaturated ketones Acryloyl compounds Oxazoles Enones Heteroaromatic compounds Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organopnictogen compounds Organic oxides Aldehydes Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Anisole - Benzoyl - Phenol ether - Aryl ketone - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Azole - Heteroaromatic compound - Enone - Oxazole - Alpha,beta-unsaturated ketone - Acryloyl-group - Ketone - Ether - Oxacycle - Azacycle - Organonitrogen compound - Organopnictogen compound - Aldehyde - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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: 416.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 416.137 Da
• Monoisotopic Mass: 416.137 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 627.000
• 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