BAY27-9955   Click here for help

GtoPdb Ligand ID: 3491

Synonyms: Bay 27-9955 | BAY 27-9955 | BAY-279955
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 20.23
Molecular weight 342.24
XLogP 8.12
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCc1c(cc(c(c1c1ccc(cc1)F)C(O)C)C(C)C)C(C)C
Isomeric SMILES CCCc1c(cc(c(c1c1ccc(cc1)F)C(O)C)C(C)C)C(C)C
InChI InChI=1S/C23H31FO/c1-7-8-19-20(14(2)3)13-21(15(4)5)22(16(6)25)23(19)17-9-11-18(24)12-10-17/h9-16,25H,7-8H2,1-6H3
InChI Key VDTWKXAPIQBOMO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-propylphenyl]ethanol
Synonyms Click here for help
Bay 27-9955 | BAY 27-9955 | BAY-279955
Database Links Click here for help
CAS Registry No. 202855-56-9 (source: Scifinder)
ChEMBL Ligand CHEMBL1933348
GtoPdb PubChem SID 178100480
PubChem CID 5311277
Search Google for chemical match using the InChIKey VDTWKXAPIQBOMO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VDTWKXAPIQBOMO
UniChem Compound Search for chemical match using the InChIKey VDTWKXAPIQBOMO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VDTWKXAPIQBOMO-UHFFFAOYSA-N