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Molecule
Diclofensine
CAS: 67165-56-4 · C17H17Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67165-56-4
- Molecular Formula
- C17H17Cl2NO
- Molecular Mass
- 322.23 g/mol
Identifiers
CAS Registry Number
67165-56-4
SMILES
COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1
InChI Key
ZJDCGVDEEHWEIG-UHFFFAOYSA-N
InChI
InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3
Names and Synonyms
- Diclofensine Synonym
- Isoquinoline, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methyl- Synonym
- Isoquinoline, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methyl-, (±)- Synonym
- 4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline Synonym
- Ro 8-4650 Synonym
- Diclofensine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.23 g/mol | CAS Common Chemistry |
| 322.235 g/mol | RDKit | |
| 322.229 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)C2C3=CC=C(OC)C=C3CN(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJDCGVDEEHWEIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diclofensine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 4.579300000000004 | RDKit |
| 4.5793 | RDKit | |
| 4.48 | chempirical lib | |
| Molar Refractivity | 87.63300000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 321.068719524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 322.23 g/mol. Edit any field — others recompute live.
