1-Naphthyl(2E)-3-phenylacrylate | C19H14O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A0GF
FormulaC19H14O2
IUPAC InChI Key
ILDQBAOOYYSRDQ-BUHFOSPRSA-N
IUPAC InChI
InChI=1S/C19H14O2/c20-19(14-13-15-7-2-1-3-8-15)21-18-12-6-10-16-9-4-5-11-17(16)18/h1-14H/b14-13+
IUPAC Name
naphthalen-1-yl 3-phenylprop-2-enoate naphthalen-1-yl (E)-3-phenylprop-2-enoate
Common Name1-Naphthyl(2E)-3-phenylacrylate
Canonical SMILES (Daylight)
c1ccc2ccccc2c1OC(=O)/C=C/c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID311857
ChemSpider ID689623
ChEMBL ID 184839
Visibility Public
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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 Time1 day, 18:54:06 (hh:mm:ss)

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