compound rac-16 [PMID: 15603962]   Click here for help

GtoPdb Ligand ID: 2333

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 52.6
Molecular weight 386.05
XLogP 3.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C1=C(C)CC2=C(C1c1ccc(c(c1)C(F)(F)F)Cl)C(=O)OC2
Isomeric SMILES COC(=O)C1=C(C)CC2=C(C1c1ccc(c(c1)C(F)(F)F)Cl)C(=O)OC2
InChI InChI=1S/C18H14ClF3O4/c1-8-5-10-7-26-17(24)15(10)14(13(8)16(23)25-2)9-3-4-12(19)11(6-9)18(20,21)22/h3-4,6,14H,5,7H2,1-2H3
InChI Key WMQUFXJLJGXXJD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
Database Links Click here for help
BindingDB Ligand 50158083
ChEMBL Ligand CHEMBL180371
GtoPdb PubChem SID 135650590
PubChem CID 11222922
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