IUPAC name
4-hydroxy-3-[[2-[(2-methoxyethoxy)methyl]-6-(trifluoromethyl)-3-pyridinyl]carbonyl]bicyclo[3.2.1]oct-3-en-2-one
SMILES
COCCOCc1c(ccc(C(F)(F)F)n1)C(=O)C1=C(C2CCC(C2)C1=O)O
Compound class
Herbicide
Therapeutic area
Herbicide
Common name
bicyclopyrone
IUPAC name
4-hydroxy-3-[[2-[(2-methoxyethoxy)methyl]-6-(trifluoromethyl)-3-pyridinyl]carbonyl]bicyclo[3.2.1]oct-3-en-2-one
SMILES
COCCOCc1c(ccc(C(F)(F)F)n1)C(=O)C1=C(C2CCC(C2)C1=O)O
INCHI
InChI=1S/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3
FORMULA
C19H20F3NO5
Common name
bicyclopyrone
IUPAC name
4-hydroxy-3-[[2-[(2-methoxyethoxy)methyl]-6-(trifluoromethyl)-3-pyridinyl]carbonyl]bicyclo[3.2.1]oct-3-en-2-one
Molecular weight
399.361
clogP
3.997
clogS
-4.604
HBond Acceptor
6
HBond Donor
1
Total Polar
Surface Area
85.72
Number of Rings
3
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00014 | pyridine |
|
c1cccnc1 | 0.0333 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00158 | methoxymethane |
|
COC | 0.0374 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF01726 | 2-pyridylmethanol |
|
n1c(cccc1)CO | 0.0010 |
| FDBF01730 | 2-(ethoxymethyl)pyridine |
|
n1c(cccc1)COCC | 0.0007 |
| FDBF05769 | 2-methyl-6-(trifluoromethyl)pyridine |
|
Cc1nc(ccc1)C(F)(F)F | 0.0003 |
| FDBF05772 | [6-(trifluoromethyl)pyridin-2-yl]methanol |
|
C(c1nc(ccc1)C(F)(F)F)O | 0.0003 |
| FDBF05775 | 2-(methoxymethyl)-6-(trifluoromethyl)pyridine |
|
C(c1nc(ccc1)C(F)(F)F)OC | 0.0003 |
| FDBF05777 | (1R,5S)-2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbaldehyde |
|
C(=O)C1=C([C@@H]2CC[C@H](C1=O)C2)O | 0.0003 |
16 ,
2
