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3-Isoxazolecarboxylic Acid, 4,5-Dihydro-5,5-Diphenyl-, Ethyl Ester
CAS: 163520-33-0 | C18H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
163520-33-0
Molecular Formula:
C18H17NO3
Molecular Mass:
295.34 g/mol
Names and Synonyms:
3-Isoxazolecarboxylic Acid, 4,5-Dihydro-5,5-Diphenyl-, Ethyl Ester
3-Isoxazolecarboxylic acid, 4,5-dihydro-5,5-diphenyl-, ethyl ester
Isoxadifen-ethyl
HOE 122006
AE-F 122006
Isoxadifen ethyl ester
Identifiers:
SMILES:
CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1
InChI:
InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
Key Properties
Melting Point
87-88 °C @ Solvent: Diethyl ether
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.34 g/mol | CAS Common Chemistry |
| 295.3380000000001 g/mol | RDKit | |
| 295.120843404 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=NOC(C=2C=CC=CC2)(C=3C=CC=CC3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWKVXOJATACCCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 3-Isoxazolecarboxylic acid, 4,5-dihydro-5,5-diphenyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.89 Ų | RDKit |
| LogP | 3.2696000000000023 | RDKit |
| Molar Refractivity | 83.43400000000004 | RDKit |
