C19H20O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XS4H
FormulaC19H20O4
IUPAC InChI Key
AKLXOACKWALWBM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20O4/c20-14-16-6-4-8-18(12-16)22-10-2-1-3-11-23-19-9-5-7-17(13-19)15-21/h4-9,12-15H,1-3,10-11H2
IUPAC Name
3-[5-(3-formylphenoxy)pentoxy]benzaldehyde
Common Name
Canonical SMILES (Daylight)
O=Cc1cccc(c1)OCCCCCOc1cccc(c1)C=O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748913
ChEMBL ID 2380542
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:06:05 (hh:mm:ss)

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