IUPAC name
methyl α-[(fluoromethoxy)methylene]-2-[[(3,5,6-trichloro-2-pyridinyl)oxy]methyl]benzeneacetate
SMILES
COC(=O)C(=COCF)c1ccccc1COc1c(cc(c(Cl)n1)Cl)Cl
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
bifujunzhi
IUPAC name
methyl α-[(fluoromethoxy)methylene]-2-[[(3,5,6-trichloro-2-pyridinyl)oxy]methyl]benzeneacetate
SMILES
COC(=O)C(=COCF)c1ccccc1COc1c(cc(c(Cl)n1)Cl)Cl
INCHI
InChI=1S/C17H13Cl3FNO4/c1-24-17(23)12(8-25-9-21)11-5-3-2-4-10(11)7-26-16-14(19)6-13(18)15(20)22-16/h2-6,8H,7,9H2,1H3
FORMULA
C17H13Cl3FNO4
Common name
bifujunzhi
IUPAC name
methyl α-[(fluoromethoxy)methylene]-2-[[(3,5,6-trichloro-2-pyridinyl)oxy]methyl]benzeneacetate
Molecular weight
420.647
clogP
5.369
clogS
-6.273
HBond Acceptor
5
HBond Donor
0
Total Polar Surface Area
57.65
Number of Rings
2
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00304 | phenylmethanol |
|
c1(ccccc1)CO | 0.0168 |
| FDBF04765 | (3R)-3,5,6-trichloro-3H-pyridin-2-one |
|
C1(=O)N=C(C(=C[C@H]1Cl)Cl)Cl | 0.0014 |
| FDBF06779 | (E)-3-hydroxy-3-methoxy-2-phenylacrylaldehyde |
|
CO/C(=C(/C=O)c1ccccc1)/O | 0.0003 |
| FDBF06781 | (E)-3-hydroxy-3-methoxy-2-(o-tolyl)acrylaldehyde |
|
CO/C(=C(/C=O)c1c(C)cccc1)/O | 0.0003 |
| FDBF06783 | (E)-3-hydroxy-3-methoxyacrylaldehyde |
|
CO/C(=C/C=O)/O | 0.0003 |
7 ,
1
