IUPAC name
[5-(phenylmethyl)-3-furanyl]methyl (1R,3R)-3-(cyclopentylidenemethy)-2,2-dimethylcyclopropanecarboxylate
SMILES
CC1(C)[C@H](C=C2CCCC2)[C@H]1C(=O)OCc1cc(Cc2ccccc2)oc1
Compound class
Insecticide
Therapeutic area
Insecticide
Common name
bioethanomethrin
IUPAC name
[5-(phenylmethyl)-3-furanyl]methyl (1R,3R)-3-(cyclopentylidenemethy)-2,2-dimethylcyclopropanecarboxylate
SMILES
CC1(C)[C@H](C=C2CCCC2)[C@H]1C(=O)OCc1cc(Cc2ccccc2)oc1
INCHI
InChI=1S/C24H28O3/c1-24(2)21(14-18-10-6-7-11-18)22(24)23(25)27-16-19-13-20(26-15-19)12-17-8-4-3-5-9-17/h3-5,8-9,13-15,21-22H,6-7,10-12,16H2,1-2H3/t21-,22+/m1/s1
FORMULA
C24H28O3
Common name
bioethanomethrin
IUPAC name
[5-(phenylmethyl)-3-furanyl]methyl (1R,3R)-3-(cyclopentylidenemethy)-2,2-dimethylcyclopropanecarboxylate
Molecular weight
364.477
clogP
6.172
clogS
-6.067
HBond Acceptor
3
HBond Donor
0
Total Polar Surface Area
39.44
Number of Rings
4
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF01001 | furan |
|
o1cccc1 | 0.0079 |
| FDBF01618 | 2-methylfuran |
|
Cc1occc1 | 0.0055 |
| FDBF03267 | methyl (1R)-2,2-dimethylcyclopropanecarboxylate |
|
C1(CC1C(=O)OC)(C)C | 0.0110 |
| FDBF04528 | (1R)-2,2-dimethylcyclopropane-1-carboxylic acid |
|
CC1([C@@H](C1)C(=O)O)C | 0.0141 |
| FDBF04658 | (1R,3R)-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid |
|
C(=C1CCCC1)[C@H]1C(C)([C@@H]1C(=O)O)C | 0.0003 |
| FDBF04659 | 3-methylfuran |
|
c1(cocc1)C | 0.0024 |
| FDBF04661 | 2,4-dimethylfuran |
|
c1(coc(c1)C)C | 0.0024 |
| FDBF04662 | methylidenecyclopentane |
|
C=C1CCCC1 | 0.0003 |
10 ,
2
