3-Methoxychalcone | C16H14O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W9Y1
FormulaC16H14O2
IUPAC InChI Key
IWFHVAAFIDSBRL-ZHACJKMWSA-N
IUPAC InChI
InChI=1S/C16H14O2/c1-18-15-9-5-6-13(12-15)10-11-16(17)14-7-3-2-4-8-14/h2-12H,1H3/b11-10+
IUPAC Name
(E)-3-(3-methoxyphenyl)-1-phenylprop-2-en-1-one 3-(3-methoxyphenyl)-1-phenylprop-2-en-1-one
Common Name3-Methoxychalcone
Canonical SMILES (Daylight)
COc1cccc(c1)/C=C/C(=O)c1ccccc1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID201118
ChemSpider ID4518758
ChEMBL ID 318170
Visibility Public
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1H NMR Spectrum

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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 Time22:58:50 (hh:mm:ss)

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