[5-Chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 3,4,5-trimethoxybenzoate , CAS No.457650-80-5

CAS: 457650-80-5 Cat. No.: C977491 Molecular Weight: 472.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C(=O)OC2=C3C(=C(C=C2CN4CCOCC4)Cl)C=CC=N3
• IUPAC Name: [5-chloro-7-(morpholin-4-ylmethyl)quinolin-8-yl] 3,4,5-trimethoxybenzoate
• InChIKey: UAASMTARGUGDSH-UHFFFAOYSA-N
• INCHI: 1S/C24H25ClN2O6/c1-29-19-12-15(13-20(30-2)23(19)31-3)24(28)33-22-16(14-27-7-9-32-10-8-27)11-18(25)17-5-4-6-26-21(17)22/h4-6,11-13H,7-10,14H2,1-3H3
• Molecular Weight: 472.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Gallic acid and derivatives
• Alternative Parents: Chloroquinolines M-methoxybenzoic acids and derivatives P-methoxybenzoic acids and derivatives Benzoic acid esters Benzoyl derivatives Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers Morpholines Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Gallic acid or derivatives - Haloquinoline - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Chloroquinoline - Benzoate ester - Quinoline - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Aryl chloride - Aryl halide - Morpholine - Oxazinane - Pyridine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Oxacycle - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
• 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: 472.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 472.14 Da
• Monoisotopic Mass: 472.14 Da
• Topological Polar Surface Area: 79.400 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 622.000
• 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