1-((4-hydroxyphenyl)amino)-3-methyl-2H-naphtho[1,2,3-de]quinoline-2,7(3H)-dione , CAS No.670259-02-6

CAS: 670259-02-6 Cat. No.: H1229909 Molecular Weight: 368.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=CC=CC3=C2C(=C(C1=O)NC4=CC=C(C=C4)O)C5=CC=CC=C5C3=O
• IUPAC Name: 16-(4-hydroxyanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
• InChIKey: IBXWGRMKCNKBSN-UHFFFAOYSA-N
• INCHI: 1S/C23H16N2O3/c1-25-18-8-4-7-17-19(18)20(15-5-2-3-6-16(15)22(17)27)21(23(25)28)24-13-9-11-14(26)12-10-13/h2-12,24,26H,1H3
• Molecular Weight: 368.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Aminoquinolines and derivatives Hydroquinolones Isoquinolones and derivatives Hydroquinolines p-Aminophenols Aniline and substituted anilines Aryl ketones Pyridinones 1-hydroxy-2-unsubstituted benzenoids Aminopyridines and derivatives Heteroaromatic compounds Lactams Secondary amines Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Aminoquinoline - Dihydroquinolone - Isoquinolone - Dihydroquinoline - Quinoline - Aminophenol - P-aminophenol - Aniline or substituted anilines - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Aminopyridine - Phenol - Pyridinone - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Lactam - Ketone - Organoheterocyclic compound - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly 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

Chemical and Physical Properties

• Molecular Weight: 368.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 368.116 Da
• Monoisotopic Mass: 368.116 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 694.000
• 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