compound 2g [PMID: 2296036]   Click here for help

GtoPdb Ligand ID: 2971

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 59.42
Molecular weight 411.22
XLogP 4.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(=O)OC(C1)C=Cc1c(nc(cc1c1ccc(cc1)F)C(C)(C)C)C(C)C
Isomeric SMILES O[C@H]1CC(=O)OC(C1)/C=C/c1c(nc(cc1c1ccc(cc1)F)C(C)(C)C)C(C)C
InChI InChI=1S/C25H30FNO3/c1-15(2)24-20(11-10-19-12-18(28)13-23(29)30-19)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16/h6-11,14-15,18-19,28H,12-13H2,1-5H3/b11-10+/t18-,19?/m1/s1
InChI Key VPMIAOSOTOODMY-KJAPKAAFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4R)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-(propan-2-yl)pyridin-3-yl]ethenyl]-4-hydroxyoxan-2-one
Database Links Click here for help
GtoPdb PubChem SID 135649812
PubChem CID 44370417
Search Google for chemical match using the InChIKey VPMIAOSOTOODMY-KJAPKAAFSA-N
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UniChem Compound Search for chemical match using the InChIKey VPMIAOSOTOODMY-KJAPKAAFSA-N
UniChem Connectivity Search for chemical match using the InChIKey VPMIAOSOTOODMY-KJAPKAAFSA-N