compound 3 [PMID: 19191557]   Click here for help

GtoPdb Ligand ID: 3126

Compound class: Synthetic organic
Comment: ChEMBL represents this compound without the charges.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 146
Molecular weight 434.03
XLogP 2.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES FC(c1ccc(cc1)c1ccc(cc1)CCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])(F)F
Isomeric SMILES FC(c1ccc(cc1)c1ccc(cc1)CCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])(F)F
InChI InChI=1S/C17H19F3O6P2/c18-17(19,20)15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(27(21,22)23)28(24,25)26/h4-11,16H,1-3H2,(H2,21,22,23)(H2,24,25,26)/p-4
InChI Key UPZLJSDZIBONGH-UHFFFAOYSA-J
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1-phosphonato-4-{4-[4-(trifluoromethyl)phenyl]phenyl}butyl)phosphonate
Database Links Click here for help
ChEMBL Ligand CHEMBL1207938
GtoPdb PubChem SID 135649671
PubChem CID 56947011
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UniChem Connectivity Search for chemical match using the InChIKey UPZLJSDZIBONGH-UHFFFAOYSA-J