3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile , CAS No.111861-47-3

CAS: 111861-47-3 Cat. No.: A974629 Molecular Weight: 332.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC3=C2C(C(=C(O3)N)C#N)C4=CC=CC=C4Cl
• IUPAC Name: 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
• InChIKey: QQQCVNJLQSGZGT-UHFFFAOYSA-N
• INCHI: 1S/C20H13ClN2O/c21-16-8-4-3-7-14(16)18-15(11-22)20(23)24-17-10-9-12-5-1-2-6-13(12)19(17)18/h1-10,18H,23H2
• Molecular Weight: 332.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Neoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavonoids
• Alternative Parents: Naphthopyrans Naphthalenes 1-benzopyrans Chlorobenzenes Pyrans Aryl chlorides Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Neoflavonoid skeleton - Naphthopyran - Benzopyran - Naphthalene - 1-benzopyran - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyran - Benzenoid - Ketene acetal or derivatives - Nitrile - Carbonitrile - Oxacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Cyanide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as neoflavonoids. These are compounds with a structure based on the 4-phenylchromene backbone.
• 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: 332.800 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 332.072 Da
• Monoisotopic Mass: 332.072 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 565.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1