C19H17FN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SF95
FormulaC19H17FN2O4
IUPAC InChI Key
GPPHPGSINVQUEE-MDWZMJQESA-N
IUPAC InChI
InChI=1S/C19H17FN2O4/c1-24-16-9-12(10-17(25-2)18(16)26-3)8-13(11-21)19(23)22-15-7-5-4-6-14(15)20/h4-10H,1-3H3,(H,22,23)/b13-8+
IUPAC Name
2-cyano-N-(2-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (E)-2-cyano-N-(2-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
Common Name
Canonical SMILES (Daylight)
N#C/C(=C\c1cc(OC)c(c(c1)OC)OC)/C(=O)Nc1ccccc1F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713889
ChEMBL ID 602313
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 Time5:14:06 (hh:mm:ss)

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