C21H19ClO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PWAF
FormulaC21H19ClO5
IUPAC InChI Key
NENBDFQKXWUNCK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H19ClO5/c1-12-15-7-9-18(26-11-14-5-3-4-6-17(14)22)13(2)20(15)27-21(25)16(12)8-10-19(23)24/h3-7,9H,8,10-11H2,1-2H3,(H,23,24)
IUPAC Name
3-[7-[(2-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1Cl
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937090
ChEMBL ID 1550032
Visibility Public
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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 Time2:10:07 (hh:mm:ss)

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