C22H30FNO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9HHO
FormulaC22H30FNO4
IUPAC InChI Key
CYCXZGUVPDRYLG-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C22H30FNO4/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10-22)27-14-13-26-12-11-18-3-5-19(23)6-4-18/h3-10,17,20,24-25H,11-16H2,1-2H3/t20-/m0/s1
IUPAC Name
(2S)-1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
Common Name
Canonical SMILES (Daylight)
O[C@H](COc1ccc(cc1)OCCOCCc1ccc(cc1)F)CNC(C)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568873
ChEMBL ID 2114429
Visibility Public
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NMR Parameters

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 Time4 days, 11:56:45 (hh:mm:ss)

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