Bas 03027748 , CAS No.21398-10-7

CAS: 21398-10-7 Cat. No.: B1305523 Formula: C₁₇H₁₆N₂O₄ Molecular Weight: 312.32

Storage

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Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)C3=CC=CC=C3
• IUPAC Name: 2-phenyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
• InChIKey: FSBUWEPMXPKRBG-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2O4/c1-20-13-9-12(10-14(21-2)15(13)22-3)17-19-18-16(23-17)11-7-5-4-6-8-11/h4-10H,1-3H3
• Molecular Weight: 312.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - 1,3,4-oxadiazole - Azole - Heteroaromatic compound - Oxadiazole - Oxacycle - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 312.320 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 312.111 Da
• Monoisotopic Mass: 312.111 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 351.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1