Oxalic acid, 3,5-difluorophenyl undecyl ester
PubChem CID: 6420727
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| Compound Synonyms | Oxalic acid, 3,5-difluorophenyl undecyl ester, OTFUYBMXDPEDAX-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCCOC=O)C=O)OcccF)ccc6)F |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenoxyacetic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-O-(3,5-difluorophenyl) 1-O-undecyl oxalate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H26F2O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | OTFUYBMXDPEDAX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | 3,5-difluorophenyl undecyl ester oxalic acid |
| Esol Class | Moderately soluble |
| Functional Groups | cF, cOC(=O)C(=O)OC |
| Compound Name | Oxalic acid, 3,5-difluorophenyl undecyl ester |
| Exact Mass | 356.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.18 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H26F2O4/c1-2-3-4-5-6-7-8-9-10-11-24-18(22)19(23)25-17-13-15(20)12-16(21)14-17/h12-14H,2-11H2,1H3 |
| Smiles | CCCCCCCCCCCOC(=O)C(=O)OC1=CC(=CC(=C1)F)F |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965