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Molecule
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
Identifiers
CAS Registry Number
64622-45-3
SMILES
CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1
InChI Key
ACEWLPOYLGNNHV-UHFFFAOYSA-N
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
Names and Synonyms
- Ibuprofen Piconol Synonym
- Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, 2-pyridinylmethyl ester Synonym
- Pimeprofen Synonym
- Ibuprofen piconol Synonym
- BE 100 Synonym
- U 75630 Synonym
- Staderm Synonym
- Vesicum Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.40 g/mol | CAS Common Chemistry |
| 297.39799999999997 g/mol | RDKit | |
| 297.398 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 |
| 38.66 Ų | chempirical lib | |
| LogP | 4.127000000000003 | RDKit |
| 4.127 | RDKit | |
| 3.84 | chempirical lib | |
| Molar Refractivity | 87.43200000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 297.17287897600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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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.
External Resources
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MW = 297.40 g/mol. Edit any field — others recompute live.
