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Skf 96365
CAS: 130495-35-1 | C22H27ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130495-35-1
Molecular Formula:
C22H27ClN2O3
Molecular Mass:
402.92 g/mol
Names and Synonyms:
Skf 96365
1H-Imidazole, 1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]-, hydrochloride (1:1)
1H-Imidazole, 1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]-, monohydrochloride
SKF 96365
1-(2-(4-Methoxyphenyl)-2-(3-(4-methoxyphenyl)propoxy)ethyl)-1H-imidazole hydrochloride
Identifiers:
SMILES:
COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1.Cl
InChI:
InChI=1S/C22H26N2O3.ClH/c1-25-20-9-5-18(6-10-20)4-3-15-27-22(16-24-14-13-23-17-24)19-7-11-21(26-2)12-8-19;/h5-14,17,22H,3-4,15-16H2,1-2H3;1H
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 | 402.92 g/mol | CAS Common Chemistry |
| 402.9220000000001 g/mol | RDKit | |
| 402.171020404 g/mol | RDKit | |
| Canonical SMILES | Cl.N=1C=CN(C1)CC(OCCCC2=CC=C(OC)C=C2)C3=CC=C(OC)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N2O3.ClH/c1-25-20-9-5-18(6-10-20)4-3-15-27-22(16-24-14-13-23-17-24)19-7-11-21(26-2)12-8-19;/h5-14,17,22H,3-4,15-16H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FWLPKVQUECFKSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | SKF 96365 | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 45.510000000000005 Ų | RDKit |
| LogP | 4.712800000000006 | RDKit |
| Molar Refractivity | 112.47700000000003 | RDKit |
