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Oxazolidin
CAS: 129-20-4 | C19H20N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 129-20-4
- Molecular Formula
- C19H20N2O3
- Molecular Mass
- 324.38 g/mol
Identifiers
CAS Registry Number
129-20-4
SMILES
CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChI Key
HFHZKZSRXITVMK-UHFFFAOYSA-N
InChI
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3
Names and Synonyms
- Oxazolidin Common Name
- 3,5-Pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl- Synonym
- 3,5-Pyrazolidinedione, 4-butyl-1-(p-hydroxyphenyl)-2-phenyl- Synonym
- 4-Butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione Synonym
- G 27202 Synonym
- 4-Butyl-2-(p-hydroxyphenyl)-1-phenyl-3,5-pyrazolidinedione Synonym
- 1-(p-Hydroxyphenyl)-2-phenyl-4-butyl-3,5-pyrazolidinedione Synonym
- 1-p-Hydroxyphenyl-2-phenyl-3,5-dioxo-4-n-butylpyrazolidine Synonym
- Metabolite I Synonym
- Oxazolidin Synonym
- Oxyphenbutazone Synonym
- Oxyphenobutazone Synonym
- Oxyphenylbutazone Synonym
- 1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-butylpyrazolidine Synonym
- Tandearil Synonym
- Tanderil Synonym
- Tendearil Synonym
- p-Hydroxyphenylbutazone Synonym
- 4-Butyl-2-(4-hydroxyphenyl)-1-phenyl-3,5-dioxopyrazolidine Synonym
- 1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-n-butylpyrazolidine Synonym
- 4-Butyl-2-(p-hydroxyphenyl)-1-phenyl-3,4-pyrazolidinedione Synonym
- p-Oxyphenylbutazone Synonym
- Flogoril Synonym
- Crovaril Synonym
- Oxalid Synonym
- Tandacote Synonym
- Floghene Synonym
- Telidal Synonym
- Flogitolo Synonym
- Butapirone Synonym
- Neo-Farmadol Synonym
- Flamaril Synonym
- Offitril Synonym
- Suganril Synonym
- Romaxin Synonym
- Ro 04-4410 Synonym
- Rapostan Synonym
- Visubutina Synonym
- Frabel Synonym
- Californit Synonym
- NSC 526053 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.38 g/mol | CAS Common Chemistry |
| 324.38000000000005 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C=2C=CC=CC2)N(C3=CC=C(O)C=C3)C(=O)C1CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HFHZKZSRXITVMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | Oxazolidin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.85 Ų | RDKit |
| 60.39 Ų | chempirical lib | |
| LogP | 3.493400000000002 | RDKit |
| 3.4934 | RDKit | |
| Molar Refractivity | 92.53580000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 324.14739249999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
