C21H16ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RLDM
FormulaC21H16ClNO4
IUPAC InChI Key
VPBYNKVQJKAWNJ-VQHVLOKHSA-N
IUPAC InChI
InChI=1S/C21H16ClNO4/c1-13(24)26-20-10-8-16(22)11-15(20)7-9-17-12-21(27-14(2)25)18-5-3-4-6-19(18)23-17/h3-12H,1-2H3/b9-7+
IUPAC Name
[2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate [2-[(E)-2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate
Common Name
Canonical SMILES (Daylight)
CC(=O)Oc1ccc(cc1/C=C/[C]1=CC(=c2c(=[N]=1)cccc2)OC(=O)C)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713866
ChEMBL ID 600070
Visibility Public
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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time4:36:06 (hh:mm:ss)

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