2-oxo-N-[3-(trifluoromethyl)phenyl]-2H-chromene-3-carboxamide , CAS No.301196-52-1

CAS: 301196-52-1 Cat. No.: O668389 Molecular Weight: 333.26

Synonyms

2-oxo-N-[3-(trifluoromethyl)phenyl]-2H-chromene-3-carboxamide | 3-carboxamido coumarin, 11 | BDBM29161 | JXUJVKNPEQUAAV-UHFFFAOYSA-N | STK408169 | AKOS000536610 | SJ000007552 | AB00077207-01 | EN300-18117804 | SR-01000412459 | SR-01000412459-1 | Z28170031

Storage

Room temperature

Specifications

Synonyms

2-oxo-N-[3-(trifluoromethyl)phenyl]-2H-chromene-3-carboxamide | 3-carboxamido coumarin, 11 | BDBM29161 | JXUJVKNPEQUAAV-UHFFFAOYSA-N | STK408169 | AKOS000536610 | SJ000007552 | AB00077207-01 | EN300-18117804 | SR-01000412459 | SR-01000412459-1 | Z28170031

Storage

Room temperature

Product Properties

• ALogP: 3.8

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NC3=CC=CC(=C3)C(F)(F)F
• IUPAC Name: 2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
• InChIKey: JXUJVKNPEQUAAV-UHFFFAOYSA-N
• INCHI: 1S/C17H10F3NO3/c18-17(19,20)11-5-3-6-12(9-11)21-15(22)13-8-10-4-1-2-7-14(10)24-16(13)23/h1-9H,(H,21,22)
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NC3=CC=CC(=C3)C(F)(F)F
• Molecular Weight: 333.26
• Reaxy-Rn: 19663762
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19663762&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Coumarins and derivatives Trifluoromethylbenzenes 1-benzopyrans Pyranones and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Coumarin - Benzopyran - Trifluoromethylbenzene - 1-benzopyran - Pyranone - Pyran - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Lactone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Alkyl fluoride - Organic oxide - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

Associated Targets(Human)

MAOB Tclin Amine oxidase [flavin-containing] B (1 Activities)

Discover Target: MAOB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 333.260 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 333.061 Da
• Monoisotopic Mass: 333.061 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 544.000
• 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