C20H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GE42
FormulaC20H18N2O4
IUPAC InChI Key
BFCLPUDDRHUDRX-FYJGNVAPSA-N
IUPAC InChI
InChI=1S/C20H18N2O4/c1-3-18(23)25-20-16(13-21-15-11-7-8-12-17(15)24-2)22-19(26-20)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3/b21-13+
IUPAC Name
[4-[(2-methoxyphenyl)iminomethyl]-2-phenyl-1,3-oxazol-5-yl] propanoate
Common Name
Canonical SMILES (Daylight)
CCC(=O)OC1=[C](=[N]=C(O1)c1ccccc1)/C=N/c1ccccc1OC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824591
ChEMBL ID 3212923
Visibility Public
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1H NMR Spectrum

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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 Time2:08:43 (hh:mm:ss)

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