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(S)-1-(4-Fluorophenyl)-5-(2-Oxo-4-Phenyloxazolidin-3-Yl)Pentane-1,5-Dione
CAS: 189028-93-1 | C20H18FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
189028-93-1
Molecular Formula:
C20H18FNO4
Molecular Mass:
355.37 g/mol
Names and Synonyms:
(S)-1-(4-Fluorophenyl)-5-(2-Oxo-4-Phenyloxazolidin-3-Yl)Pentane-1,5-Dione
1,5-Pentanedione, 1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-3-oxazolidinyl]-
2-Oxazolidinone, 3-[5-(4-fluorophenyl)-1,5-dioxopentyl]-4-phenyl-, (S)-
2-Oxazolidinone, 3-[5-(4-fluorophenyl)-1,5-dioxopentyl]-4-phenyl-, (4S)-
1-(4-Fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-3-oxazolidinyl]-1,5-pentanedione
(4S)-4-Phenyl-3-[5-(4-fluorophenyl)-5-oxopentanoyl]-1,3-oxazolidin-2-one
(S)-3-[5-(4-Fluorophenyl)-1,5-dioxopentyl]-4-phenyloxazolidin-2-one
(S)-3-[4-(4-Fluorobenzoyl)-1-oxobutyl]-4-phenyloxazolidin-2-one
(S)-1-(4-Fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione
1-(4-Fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentane-1,5-dione
Identifiers:
SMILES:
O=C(CCCC(=O)N1C(=O)OC[C@@H]1c1ccccc1)c1ccc(F)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.37 g/mol | CAS Common Chemistry |
| 355.36500000000007 g/mol | RDKit | |
| 355.121986276 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 |
| LogP | 3.898800000000003 | RDKit |
| Molar Refractivity | 91.95850000000004 | RDKit |
