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GtoPdb Ligand ID: 4174

Synonyms: 4-(2-butyl-6,7-dichlor-2-cyclopentyl-indan-1-on-5-yl) oxybutyric 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 9
Topological polar surface area 63.6
Molecular weight 426.14
XLogP 6.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC1(Cc2c(C1=O)c(Cl)c(c(c2)OCCCC(=O)O)Cl)C1CCCC1
Isomeric SMILES CCCCC1(Cc2c(C1=O)c(Cl)c(c(c2)OCCCC(=O)O)Cl)C1CCCC1
InChI InChI=1S/C22H28Cl2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15H,2-11,13H2,1H3,(H,25,26)
InChI Key KHKGTPJPBOQECW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
Synonyms Click here for help
4-(2-butyl-6,7-dichlor-2-cyclopentyl-indan-1-on-5-yl) oxybutyric acid
Database Links Click here for help
CAS Registry No. 82749-70-0 (source: Scifinder)
ChEMBL Ligand CHEMBL152557
GtoPdb PubChem SID 178100994
PubChem CID 10071166
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DCPIB
Cat. No. 1540