5-[(2,4-Dichlorobenzyl)oxy]-2-methyl-1-benzofuran-3-carboxylicacid | C17H12Cl2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AYAQ
FormulaC17H12Cl2O4
IUPAC InChI Key
VLNKGYVMUWTEAV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12Cl2O4/c1-9-16(17(20)21)13-7-12(4-5-15(13)23-9)22-8-10-2-3-11(18)6-14(10)19/h2-7H,8H2,1H3,(H,20,21)
IUPAC Name
5-[(2,4-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
Common Name5-[(2,4-Dichlorobenzyl)oxy]-2-methyl-1-benzofuran-3-carboxylicacid
Canonical SMILES (Daylight)
OC(=O)c1c(oc2c1cc(cc2)OCc1c(Cl)cc(cc1)Cl)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323693
ChemSpider ID856460
ChEMBL ID 1416075
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
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Data

Current Processing StateCompleted
Total Processing Time2 days, 14:38:13 (hh:mm:ss)

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