9-(4-fluorophenyl)-6,9-dihydro[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(5H)-one , CAS No.861208-09-5

CAS: 861208-09-5 Cat. No.: F1252410 Molecular Weight: 325.29 PubChem CID: 5260605

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1C2=C(C(C3=CC4=C(C=C3N2)OCO4)C5=CC=C(C=C5)F)C(=O)O1
• IUPAC Name: 8-(4-fluorophenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
• InChIKey: BOVAFWYGUCKIPR-UHFFFAOYSA-N
• INCHI: 1S/C18H12FNO4/c19-10-3-1-9(2-4-10)16-11-5-14-15(24-8-23-14)6-12(11)20-13-7-22-18(21)17(13)16/h1-6,16,20H,7-8H2
• Isomeric SMILES: C1C2=C(C(C3=CC4=C(C=C3N2)OCO4)C5=CC=C(C=C5)F)C(=O)O1
• PubChem CID: 5260605
• Molecular Weight: 325.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Hydroquinolones Hydroquinolines Benzodioxoles Fluorobenzenes Aryl fluorides Butenolides Vinylogous amides Enoate esters Amino acids and derivatives Lactones Secondary amines Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Azacyclic compounds Enamines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Dihydroquinolone - Dihydroquinoline - Benzodioxole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 2-furanone - Benzenoid - Dihydrofuran - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Lactone - Acetal - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Secondary amine - Azacycle - Enamine - Oxacycle - Organofluoride - Amine - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl 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

Chemical and Physical Properties

• Molecular Weight: 325.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 325.075 Da
• Monoisotopic Mass: 325.075 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 571.000
• 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