(2Z)-8-methoxy-2-(phenylimino)-2H-chromene-3-carboxamide - ≥95% , CAS No.313956-49-9

CAS: 313956-49-9 Cat. No.: Z1263765 Molecular Weight: 294.31 PubChem CID: 3964016

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC2=C1OC(=NC3=CC=CC=C3)C(=C2)C(=O)N
• IUPAC Name: 8-methoxy-2-phenyliminochromene-3-carboxamide
• InChIKey: SJXOHZVKBSIBMD-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2O3/c1-21-14-9-5-6-11-10-13(16(18)20)17(22-15(11)14)19-12-7-3-2-4-8-12/h2-10H,1H3,(H2,18,20)
• Isomeric SMILES: COC1=CC=CC2=C1OC(=NC3=CC=CC=C3)C(=C2)C(=O)N
• PubChem CID: 3964016
• Molecular Weight: 294.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Anisoles Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Primary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Ether - Carboxylic acid derivative - Oxacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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: 294.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 294.1 Da
• Monoisotopic Mass: 294.1 Da
• Topological Polar Surface Area: 73.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 480.000
• 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