Np mrd loader

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Record Information
Version1.0
Created at2023-10-08 12:02:31 UTC
Updated at2023-10-12 15:19:20 UTC
NP-MRD IDNP0331941
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(9-acetoxynonyl)-1H-quinolin-4-one
DescriptionNot Available
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 IDDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
External LinksNot Available
References
General ReferencesNot Available