4-[(E)-2-(4-Methoxyphenyl)vinyl]phenol | C15H14O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_NW8
FormulaC15H14O2
IUPAC InChI Key
KKYPOVJDPNCJMJ-NSCUHMNNSA-N
IUPAC InChI
InChI=1S/C15H14O2/c1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12/h2-11,16H,1H3/b3-2+
IUPAC Name
4-[(E)-2-(4-methoxyphenyl)ethenyl]phenol
Common Name4-[(E)-2-(4-Methoxyphenyl)vinyl]phenol
Canonical SMILES (Daylight)
COc1ccc(cc1)/C=C/c1ccc(cc1)O
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID7640
ChemSpider ID4946282
Visibility Public
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1H NMR Spectrum

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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 Time16:25:47 (hh:mm:ss)

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