C19H18O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4H22
FormulaC19H18O6
IUPAC InChI Key
RXJXFVXIDAILKB-XVNBXDOJSA-N
IUPAC InChI
InChI=1S/C19H18O6/c1-21-11-23-18-10-14(22-2)5-6-15(18)16(20)7-3-13-4-8-17-19(9-13)25-12-24-17/h3-10H,11-12H2,1-2H3/b7-3+
IUPAC Name
3-(1,3-benzodioxol-5-yl)-1-[4-methoxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one (E)-3-(1,3-benzodioxol-5-yl)-1-[4-methoxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one
Common Name
Canonical SMILES (Daylight)
COCOc1cc(OC)ccc1C(=O)/C=C/c1ccc2c(c1)OCO2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734408
ChEMBL ID 1451057
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time2:52:04 (hh:mm:ss)

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