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Molecule
Metamifop
CAS: 256412-89-2 · C23H18ClFN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 256412-89-2
- Molecular Formula
- C23H18ClFN2O4
- Molecular Mass
- 440.86 g/mol
Identifiers
CAS Registry Number
256412-89-2
SMILES
CC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F
InChI Key
ADDQHLREJDZPMT-UHFFFAOYSA-N
InChI
InChI=1S/C23H18ClFN2O4/c1-14(22(28)27(2)20-6-4-3-5-18(20)25)29-16-8-10-17(11-9-16)30-23-26-19-12-7-15(24)13-21(19)31-23/h3-14H,1-2H3
Names and Synonyms
- Metamifop Synonym
- Propanamide, 2-[4-[(6-chloro-2-benzoxazolyl)oxy]phenoxy]-N-(2-fluorophenyl)-N-methyl- Synonym
- 2-[4-[(6-Chloro-2-benzoxazolyl)oxy]phenoxy]-N-(2-fluorophenyl)-N-methylpropanamide Synonym
- Metamifop Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.86 g/mol | CAS Common Chemistry |
| 440.8580000000001 g/mol | RDKit | |
| 440.858 g/mol | RDKit | |
| 440.855 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N(C=1C=CC=CC1F)C)C(OC2=CC=C(OC3=NC=4C=CC(Cl)=CC4O3)C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H18ClFN2O4/c1-14(22(28)27(2)20-6-4-3-5-18(20)25)29-16-8-10-17(11-9-16)30-23-26-19-12-7-15(24)13-21(19)31-23/h3-14H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ADDQHLREJDZPMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Metamifop | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 64.8 Ų | RDKit |
| 60.13 Ų | chempirical lib | |
| LogP | 5.842900000000005 | RDKit |
| 5.8429 | RDKit | |
| Molar Refractivity | 115.43500000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 440.093912956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 440.86 g/mol. Edit any field — others recompute live.
