C19H22O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RJ51
FormulaC19H22O3
IUPAC InChI Key
YLYYPVRRJSMZKQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H22O3/c1-4-10-20-16-12-18-17(21-13-22-18)11-15(16)19(2,3)14-8-6-5-7-9-14/h5-9,11-12H,4,10,13H2,1-3H3
IUPAC Name
5-(2-phenylpropan-2-yl)-6-propoxy-1,3-benzodioxole
Common Name
Canonical SMILES (Daylight)
CCCOc1cc2OCOc2cc1C(c1ccccc1)(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769368
ChEMBL ID 50434
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:34:21 (hh:mm:ss)

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