9-(2-ethoxyphenyl)-6,9-dihydro[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(5H)-one , CAS No.866138-51-4

CAS: 866138-51-4 Cat. No.: E1269900 Molecular Weight: 351.36 PubChem CID: 3744897

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC1=CC=CC=C1C2C3=CC4=C(C=C3NC5=C2C(=O)OC5)OCO4
• IUPAC Name: 8-(2-ethoxyphenyl)-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: BQINRMCFVBLNOT-UHFFFAOYSA-N
• INCHI: 1S/C20H17NO5/c1-2-23-15-6-4-3-5-11(15)18-12-7-16-17(26-10-25-16)8-13(12)21-14-9-24-20(22)19(14)18/h3-8,18,21H,2,9-10H2,1H3
• Isomeric SMILES: CCOC1=CC=CC=C1C2C3=CC4=C(C=C3NC5=C2C(=O)OC5)OCO4
• PubChem CID: 3744897
• Molecular Weight: 351.36

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 Phenoxy compounds Phenol ethers Alkyl aryl ethers Butenolides Enoate esters Vinylogous amides Lactones Amino acids and derivatives Monocarboxylic acids and derivatives Oxacyclic compounds Enamines Acetals Secondary amines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Dihydroquinolone - Dihydroquinoline - Benzodioxole - Phenoxy compound - Phenol ether - Alkyl aryl ether - 2-furanone - Benzenoid - Monocyclic benzene moiety - Dihydrofuran - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Amino acid or derivatives - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Enamine - Ether - Secondary amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Carbonyl group - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - 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: 351.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 351.111 Da
• Monoisotopic Mass: 351.111 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 605.000
• 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