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Molecule
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
Identifiers
CAS Registry Number
130495-35-1
SMILES
COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1.Cl
InChI Key
FWLPKVQUECFKSW-UHFFFAOYSA-N
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
Names and Synonyms
- Skf 96365 Common Name
- 1H-Imidazole, 1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]-, hydrochloride (1:1) Synonym
- 1H-Imidazole, 1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]-, monohydrochloride Synonym
- SKF 96365 Synonym
- 1-(2-(4-Methoxyphenyl)-2-(3-(4-methoxyphenyl)propoxy)ethyl)-1H-imidazole hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.92 g/mol | CAS Common Chemistry |
| 402.9220000000001 g/mol | RDKit | |
| 402.922 g/mol | RDKit | |
| 403.927 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 45.510000000000005 Ų | RDKit |
| 45.51 Ų | RDKit | |
| LogP | 4.712800000000006 | RDKit |
| 4.7128 | RDKit | |
| 4.7 | chempirical lib | |
| Molar Refractivity | 112.47700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| Exact Mass | 402.171020404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 402.92 g/mol. Edit any field — others recompute live.
