F0341-0290 , CAS No.64468-27-5

CAS: 64468-27-5 Cat. No.: F957305 Formula: C₂₁H₁₅NO₃ Peso molecolare: 329.300

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=CC4=CC=CC=C43)OC2=O

IUPAC Name

N-benzyl-3-oxobenzo[f]chromene-2-carboxamide

InChIKey

YCDDCEIKPJDXNN-UHFFFAOYSA-N

INCHI

1S/C21H15NO3/c23-20(22-13-14-6-2-1-3-7-14)18-12-17-16-9-5-4-8-15(16)10-11-19(17)25-21(18)24/h1-12H,13H2,(H,22,23)

Peso molecolare

329.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Coumarins and derivatives Naphthalenes 1-benzopyrans Pyranones and derivatives Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Coumarin - Benzopyran - Naphthalene - 1-benzopyran - Pyranone - Benzenoid - Monocyclic benzene moiety - Pyran - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactone - Oxacycle - Carboxylic acid derivative - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 329.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 329.105 Da
• Monoisotopic Mass: 329.105 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 549.000
• 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