2,4-dichloro-N-(7-hydroxy-2-oxo-2H-chromen-3-yl)benzenecarboxamide , CAS No.338755-90-1

CAS: 338755-90-1 Cat. No.: D959109 Molecular Weight: 350.16 PubChem CID: 5524344

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1O)OC(=O)C(=C2)NC(=O)C3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: 2,4-dichloro-N-(7-hydroxy-2-oxochromen-3-yl)benzamide
• InChIKey: LXDWFOQLQYYPJI-UHFFFAOYSA-N
• INCHI: 1S/C16H9Cl2NO4/c17-9-2-4-11(12(18)6-9)15(21)19-13-5-8-1-3-10(20)7-14(8)23-16(13)22/h1-7,20H,(H,19,21)
• Isomeric SMILES: C1=CC2=C(C=C1O)OC(=O)C(=C2)NC(=O)C3=C(C=C(C=C3)Cl)Cl
• PubChem CID: 5524344
• Molecular Weight: 350.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Dichlorobenzenes Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 2-halobenzoic acid or derivatives - 1-benzopyran - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - 1,3-dichlorobenzene - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Chlorobenzene - Pyranone - Aryl chloride - Aryl halide - Benzenoid - Pyran - Monocyclic benzene moiety - Vinylogous halide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactone - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organic oxygen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• 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: 350.100 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 348.991 Da
• Monoisotopic Mass: 348.991 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 524.000
• 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