C18H20O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)575I
FormulaC18H20O4
IUPAC InChI Key
HDVYOENGFYGXCE-CMDGGOBGSA-N
IUPAC InChI
InChI=1S/C18H20O4/c1-19-15-7-5-6-13(10-15)8-9-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3/b9-8+
IUPAC Name
1,2,3-trimethoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]benzene 1,2,3-trimethoxy-5-[2-(3-methoxyphenyl)ethenyl]benzene
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)/C=C/c1cc(OC)c(c(c1)OC)OC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1401979
ChEMBL ID 86599
Visibility Public
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Format

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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 Time3:41:55 (hh:mm:ss)

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