Methyl4-{[(4-fluorophenyl)acetyl]aminobenzoate | C16H14FNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FOBS
FormulaC16H14FNO3
IUPAC InChI Key
GLPQYGNMDDBBGK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14FNO3/c1-21-16(20)12-4-8-14(9-5-12)18-15(19)10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3,(H,18,19)
IUPAC Name
methyl 4-[[2-(4-fluorophenyl)acetyl]amino]benzoate
Common NameMethyl4-{[(4-fluorophenyl)acetyl]aminobenzoate
Canonical SMILES (Daylight)
COC(=O)c1ccc(cc1)NC(=O)Cc1ccc(cc1)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID321576
ChemSpider ID707007
ChEMBL ID 1348386
Visibility Public
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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 days, 12:01:42 (hh:mm:ss)

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