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Molecule
(4S)-3-[(5S)-5-(4-Fluorophenyl)-5-Hydroxy-1-Oxopentyl]-4-Phenyl-2-Oxazolidinone
CAS: 189028-95-3 · C20H20FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 189028-95-3
- Molecular Formula
- C20H20FNO4
- Molecular Mass
- 357.38 g/mol
Identifiers
CAS Registry Number
189028-95-3
SMILES
O=C(CCC[C@H](O)c1ccc(F)cc1)N1C(=O)OC[C@@H]1c1ccccc1
InChI Key
AVAZNWOHQJYCEL-MSOLQXFVSA-N
InChI
InChI=1S/C20H20FNO4/c21-16-11-9-15(10-12-16)18(23)7-4-8-19(24)22-17(13-26-20(22)25)14-5-2-1-3-6-14/h1-3,5-6,9-12,17-18,23H,4,7-8,13H2/t17-,18+/m1/s1
Names and Synonyms
- (4S)-3-[(5S)-5-(4-Fluorophenyl)-5-Hydroxy-1-Oxopentyl]-4-Phenyl-2-Oxazolidinone Systematic Name
- 2-Oxazolidinone, 3-[(5S)-5-(4-fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-, (4S)- Synonym
- 2-Oxazolidinone, 3-[5-(4-fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-, [S-(R*,R*)]- Synonym
- (4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-2-oxazolidinone Synonym
- (4S)-4-Phenyl-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one Synonym
- 3-[(5S)-(4-Fluorophenyl)-5-hydroxypentanoyl]-(4S)-phenyl-1,3-oxazolidin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.38 g/mol | CAS Common Chemistry |
| 357.3810000000001 g/mol | RDKit | |
| 357.381 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC(C=2C=CC=CC2)N1C(=O)CCCC(O)C3=CC=C(F)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H20FNO4/c21-16-11-9-15(10-12-16)18(23)7-4-8-19(24)22-17(13-26-20(22)25)14-5-2-1-3-6-14/h1-3,5-6,9-12,17-18,23H,4,7-8,13H2/t17-,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AVAZNWOHQJYCEL-MSOLQXFVSA-N | CAS Common Chemistry |
| Name | (4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-2-oxazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 3.749500000000003 | RDKit |
| 3.7495 | RDKit | |
| Molar Refractivity | 92.58780000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 357.13763634 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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| 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 = 357.38 g/mol. Edit any field — others recompute live.
