3,4-Dimethoxybenzophenone | C15H14O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FLMU
FormulaC15H14O3
IUPAC InChI Key
WCNOATOQNSHEFK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14O3/c1-17-13-9-8-12(10-14(13)18-2)15(16)11-6-4-3-5-7-11/h3-10H,1-2H3
IUPAC Name
(3,4-dimethoxyphenyl)-phenylmethanone
Common Name3,4-Dimethoxybenzophenone
Canonical SMILES (Daylight)
COc1cc(ccc1OC)C(=O)c1ccccc1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID206713
ChemSpider ID252808
ChEMBL ID 1171353
Visibility Public
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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 Time34 days, 22:59:59 (hh:mm:ss)

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