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Molecule
Olopatadine
CAS: 113806-05-6 · C21H23NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113806-05-6
- Molecular Formula
- C21H23NO3
- Molecular Mass
- 337.42 g/mol
Identifiers
CAS Registry Number
113806-05-6
SMILES
CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
InChI Key
JBIMVDZLSHOPLA-LSCVHKIXSA-N
InChI
InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
Names and Synonyms
- Olopatadine Synonym
- 11-[(Z)-3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid Synonym
- Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)- Synonym
- Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (Z)- Synonym
- (11Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid Synonym
- Olopatadine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.42 g/mol | CAS Common Chemistry |
| 337.4190000000001 g/mol | RDKit | |
| 337.419 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C2OCC=3C=CC=CC3C(=CCCN(C)C)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- | CAS Common Chemistry |
| InChI Key | InChIKey=JBIMVDZLSHOPLA-LSCVHKIXSA-N | CAS Common Chemistry |
| Name | Olopatadine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 3.589500000000002 | RDKit |
| 3.5895 | RDKit | |
| 3.67 | chempirical lib | |
| Molar Refractivity | 98.80580000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 337.16779359599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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 = 337.42 g/mol. Edit any field — others recompute live.
