DIOA   Click here for help

GtoPdb Ligand ID: 4589

Synonyms: dihydroindenyl-oxyalkanoic acid
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 63.6
Molecular weight 398.11
XLogP 6.19
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC1(Cc2c(C1=O)c(Cl)c(c(c2)OCC(=O)O)Cl)C1CCCC1
Isomeric SMILES CCCCC1(Cc2c(C1=O)c(Cl)c(c(c2)OCC(=O)O)Cl)C1CCCC1
InChI InChI=1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)
InChI Key YAWWQIFONIPBKT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid
Synonyms Click here for help
dihydroindenyl-oxyalkanoic acid
Database Links Click here for help
CAS Registry No. 81166-34-9 (source: Scifinder)
ChEMBL Ligand CHEMBL346777
GtoPdb PubChem SID 178101310
PubChem CID 5017
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