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Ibuprofen Piconol
CAS: 64622-45-3 | C19H23NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64622-45-3
Molecular Formula:
C19H23NO2
Molecular Mass:
297.40 g/mol
Names and Synonyms:
Ibuprofen Piconol
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, 2-pyridinylmethyl ester
Pimeprofen
Ibuprofen piconol
BE 100
U 75630
Staderm
Vesicum
Identifiers:
SMILES:
CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1
InChI:
InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3
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 | 297.40 g/mol | CAS Common Chemistry |
| 297.39799999999997 g/mol | RDKit | |
| 297.17287897600005 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1=NC=CC=C1)C(C2=CC=C(C=C2)CC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ACEWLPOYLGNNHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ibuprofen piconol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 4.127000000000003 | RDKit |
| Molar Refractivity | 87.43200000000006 | RDKit |
