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Molecule
(S)-1-(4-Fluorophenyl)-5-(2-Oxo-4-Phenyloxazolidin-3-Yl)Pentane-1,5-Dione
CAS: 189028-93-1 · C20H18FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 189028-93-1
- Molecular Formula
- C20H18FNO4
- Molecular Mass
- 355.37 g/mol
Identifiers
CAS Registry Number
189028-93-1
SMILES
O=C(CCCC(=O)N1C(=O)OC[C@@H]1c1ccccc1)c1ccc(F)cc1
InChI Key
XXSSRSVXDNUAQX-QGZVFWFLSA-N
InChI
InChI=1S/C20H18FNO4/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/h1-3,5-6,9-12,17H,4,7-8,13H2/t17-/m1/s1
Names and Synonyms
- (S)-1-(4-Fluorophenyl)-5-(2-Oxo-4-Phenyloxazolidin-3-Yl)Pentane-1,5-Dione Systematic Name
- 1,5-Pentanedione, 1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-3-oxazolidinyl]- Synonym
- 2-Oxazolidinone, 3-[5-(4-fluorophenyl)-1,5-dioxopentyl]-4-phenyl-, (S)- Synonym
- 2-Oxazolidinone, 3-[5-(4-fluorophenyl)-1,5-dioxopentyl]-4-phenyl-, (4S)- Synonym
- 1-(4-Fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-3-oxazolidinyl]-1,5-pentanedione Synonym
- (4S)-4-Phenyl-3-[5-(4-fluorophenyl)-5-oxopentanoyl]-1,3-oxazolidin-2-one Synonym
- (S)-3-[5-(4-Fluorophenyl)-1,5-dioxopentyl]-4-phenyloxazolidin-2-one Synonym
- (S)-3-[4-(4-Fluorobenzoyl)-1-oxobutyl]-4-phenyloxazolidin-2-one Synonym
- (S)-1-(4-Fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione Synonym
- 1-(4-Fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentane-1,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.37 g/mol | CAS Common Chemistry |
| 355.36500000000007 g/mol | RDKit | |
| 355.365 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/C20H18FNO4/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/h1-3,5-6,9-12,17H,4,7-8,13H2/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XXSSRSVXDNUAQX-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | (S)-1-(4-Fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.68000000000001 Ų | RDKit |
| 63.68 Ų | RDKit | |
| 63.45 Ų | chempirical lib | |
| LogP | 3.898800000000003 | RDKit |
| 3.8988 | RDKit | |
| Molar Refractivity | 91.95850000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 355.121986276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 355.37 g/mol. Edit any field — others recompute live.
