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Record Information
Version2.0
Created at2023-10-08 12:02:31 UTC
Updated at2024-09-03 04:17:28 UTC
NP-MRD IDNP0331941
Natural Product DOIhttps://doi.org/10.57994/1051
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(9-acetoxynonyl)-1H-quinolin-4-one
Description2-(9-Acetoxynonyl)-1H-quinolin-4-one belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on 2-(9-acetoxynonyl)-1H-quinolin-4-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H27NO3
Average Mass329.4400 Da
Monoisotopic Mass329.19909 Da
IUPAC Name9-(4-oxo-1,4-dihydroquinolin-2-yl)nonyl acetate
Traditional Name9-(4-oxo-1H-quinolin-2-yl)nonyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1
InChI Identifier
InChI=1S/C20H27NO3/c1-16(22)24-14-10-6-4-2-3-5-7-11-17-15-20(23)18-12-8-9-13-19(18)21-17/h8-9,12-13,15H,2-7,10-11,14H2,1H3,(H,21,23)
InChI KeyRDAASLPRCOJMOJ-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Dihydroquinolone
  • Dihydroquinoline
  • 2-halopyridine
  • Methylpyridine
  • Tetrahydropyridine
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Azacycle
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Secondary aliphatic amine
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.79ChemAxon
pKa (Strongest Acidic)15.39ChemAxon
pKa (Strongest Basic)1.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity98.65 m³·mol⁻¹ChemAxon
Polarizability39.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References