Structure details of probe JP3000 and control JP3001
| JP3000 | JP3001 | |
|---|---|---|
|
|
|
| IUPAC name | 2-(5-(3,5-di(trifluoro-methyl)-phenyl)-4-phenyl-oxazol-2-yl)-cyclopropanecarboxylic acid | (2-(5-(3,5-di(trifluoro-methyl)-phenyl)-4-phenyl-oxazol-2-yl)-cyclopropyl)-methanol |
| Molecular weight | 441.08 g/mol | 427.10 g/mol |
| SMILES | C1C(C1c1nc(c2ccccc2)c(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)o1)C(O)=O | C1C(CO)C1c1nc(c2ccccc2)c(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)o1 |
| InChi | InChI=1S/C21H13F6NO3/c22-20(23,24)12-6-11(7-13(8-12)21(25,26)27)17-16(10-4-2-1-3-5-10)28-18(31-17)14-9-15(14)19(29)30/h1-8,14-15H,9H2,(H,29,30) | InChI=1S/C21H15F6NO2/c22-20(23,24)14-6-12(7-15(9-14)21(25,26)27)18-17(11-4-2-1-3-5-11)28-19(30-18)16-8-13(16)10-29/h1-7,9,13,16,29H,8,10H2 |
| InChi key | CRLZRGXSDBAEFD-UHFFFAOYSA-N | GQHICRTXIJFNDS-UHFFFAOYSA-N |
| Molecular formular | C21H13F6NO3 | C21H15F6NO2 |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 5 | 3 |
| Number of hydrogen bond donors | 1 | 1 |