C23H26ClN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GPAR
FormulaC23H26ClN3O3
IUPAC InChI Key
RLWDBZIHAUEHLO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H26ClN3O3/c1-14(2)22(29)30-10-6-7-15-11-17(23(3,4)5)21(28)20(12-15)27-25-18-9-8-16(24)13-19(18)26-27/h8-9,11-13,28H,1,6-7,10H2,2-5H3
IUPAC Name
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
Common Name
Canonical SMILES (Daylight)
Clc1ccc2c(c1)nn(n2)c1cc(CCCOC(=O)C(=C)C)cc(c1O)C(C)(C)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID701744
Visibility Public
Molecule Tags

Format

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:03 (hh:mm:ss)

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