UCCF-339   

GtoPdb Ligand ID: 4337

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 56.24
Molecular weight 339.09
XLogP 5.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=c1cc(oc2c1cc(c1ccco1)c1c2cccc1)c1ccncc1
Isomeric SMILES O=c1cc(oc2c1cc(c1ccco1)c1c2cccc1)c1ccncc1
InChI InChI=1S/C22H13NO3/c24-19-13-21(14-7-9-23-10-8-14)26-22-16-5-2-1-4-15(16)17(12-18(19)22)20-6-3-11-25-20/h1-13H
InChI Key YYRINQRAIIGEQV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-(furan-2-yl)-2-(pyridin-4-yl)-4H-benzo[h]chromen-4-one
Database Links
CAS Registry No. 652138-15-3 (source: Scifinder)
GtoPdb PubChem SID 178101154
PubChem CID 71376521
Search Google for chemical match using the InChIKey YYRINQRAIIGEQV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YYRINQRAIIGEQV
Search UniChem for chemical match using the InChIKey YYRINQRAIIGEQV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone YYRINQRAIIGEQV