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Molecule
Benorylate
CAS: 5003-48-5 · C17H15NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5003-48-5
- Molecular Formula
- C17H15NO5
- Molecular Mass
- 313.31 g/mol
Identifiers
CAS Registry Number
5003-48-5
SMILES
CC(=O)Oc1ccccc1C(=O)Oc1ccc(N=C(C)O)cc1
InChI Key
FEJKLNWAOXSSNR-UHFFFAOYSA-N
InChI
InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)
Names and Synonyms
- Benorylate Common Name
- Benzoic acid, 2-(acetyloxy)-, 4-(acetylamino)phenyl ester Synonym
- Salicylic acid acetate, ester with 4′-hydroxyacetanilide Synonym
- Acetanilide, 4′-hydroxy-, salicylate (ester) acetate (ester) Synonym
- p-Acetamidophenyl acetylsalicylate Synonym
- 4-Acetamidophenyl 2-acetoxybenzoate Synonym
- 4-Acetaminophenyl 2-acetoxybenzoate Synonym
- Benorylate Synonym
- Aspirin acetaminophen ester Synonym
- Fenasprate Synonym
- Benoral Synonym
- Acetylsalicylic acid paracetamol ester Synonym
- p-N-Acetylaminophenyl acetylsalicylate Synonym
- Benorilate Synonym
- Win 11450 Synonym
- TO 125 Synonym
- Benortan Synonym
- Quinexin Synonym
- Salipran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.31 g/mol | CAS Common Chemistry |
| 313.30899999999997 g/mol | RDKit | |
| 313.309 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)NC(=O)C)C=2C=CC=CC2OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=FEJKLNWAOXSSNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | Benorylate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.19000000000001 Ų | RDKit |
| 85.19 Ų | RDKit | |
| LogP | 3.439000000000002 | RDKit |
| 3.439 | RDKit | |
| Molar Refractivity | 84.54930000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 313.09502258 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
160
140
120
100
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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 = 313.31 g/mol. Edit any field — others recompute live.
