C19H20O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MX2G
FormulaC19H20O
IUPAC InChI Key
QTVHHOAFERRCDG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20O/c1-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(20-2)15-13-18/h6-9,12-15H,3-5H2,1-2H3
IUPAC Name
1-butyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
Common Name
Canonical SMILES (Daylight)
CCCCc1ccc(cc1)C#Cc1ccc(cc1)OC
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1670837
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time5:28:03 (hh:mm:ss)

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