compound 4ff [PMID: 1656041]   Click here for help

GtoPdb Ligand ID: 2970

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 55.76
Molecular weight 400.2
XLogP 6.01
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(COc2c(cc(cc2c2ccc(cc2)F)C(C)C)C(C)C)OC(=O)C1
Isomeric SMILES O[C@@H]1CC(COc2c(cc(cc2c2ccc(cc2)F)C(C)C)C(C)C)OC(=O)C1
InChI InChI=1S/C24H29FO4/c1-14(2)17-9-21(15(3)4)24(22(10-17)16-5-7-18(25)8-6-16)28-13-20-11-19(26)12-23(27)29-20/h5-10,14-15,19-20,26H,11-13H2,1-4H3/t19-,20?/m1/s1
InChI Key JMEOINPEUMGNEF-FIWHBWSRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4R)-6-[2-(4-fluorophenyl)-4,6-bis(propan-2-yl)phenoxymethyl]-4-hydroxyoxan-2-one
Database Links Click here for help
ChEMBL Ligand CHEMBL318707
GtoPdb PubChem SID 135649809
PubChem CID 44331923
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UniChem Connectivity Search for chemical match using the InChIKey JMEOINPEUMGNEF-FIWHBWSRSA-N