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Molecule
Dimethomorph
CAS: 110488-70-5 · C21H22ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110488-70-5
- Molecular Formula
- C21H22ClNO4
- Molecular Mass
- 387.86 g/mol
Identifiers
CAS Registry Number
110488-70-5
SMILES
COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC
InChI Key
QNBTYORWCCMPQP-UHFFFAOYSA-N
InChI
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3
Names and Synonyms
- Dimethomorph Common Name
- 2-Propen-1-one, 3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-morpholinyl)- Synonym
- Morpholine, 4-[3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]- Synonym
- 3-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-morpholinyl)-2-propen-1-one Synonym
- CME 151 Synonym
- Dimethomorph Synonym
- Forum Synonym
- Akrobat Synonym
- Forum (biocide) Synonym
- Festival C Synonym
- Acrobat Synonym
- Athlete Synonym
- Xixianmalin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.86 g/mol | CAS Common Chemistry |
| 387.86300000000006 g/mol | RDKit | |
| 387.863 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethomorph | CAS Common Chemistry |
| Canonical SMILES | O=C(C=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2)N3CCOCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QNBTYORWCCMPQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-148 °C | CAS Common Chemistry |
| Name | Athlete | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.0 Ų | RDKit |
| 47.77 Ų | chempirical lib | |
| LogP | 3.647700000000003 | RDKit |
| 3.6477 | RDKit | |
| 3.95 | chempirical lib | |
| Molar Refractivity | 105.47600000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 387.12373586399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 387.86 g/mol. Edit any field — others recompute live.
