Back to Search
(3S,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-Fluorophenyl)-3-Hydroxypropyl]-4-(4-Hydroxyphenyl)-2-Azetidinone
CAS: 1593543-07-7 | C24H21F2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1593543-07-7
Molecular Formula:
C24H21F2NO3
Molecular Mass:
409.43 g/mol
Names and Synonyms:
(3S,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-Fluorophenyl)-3-Hydroxypropyl]-4-(4-Hydroxyphenyl)-2-Azetidinone
2-Azetidinone, 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-, (3S,4S)-
(3S,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone
Identifiers:
SMILES:
O=C1[C@@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChI:
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22-,23+/m0/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 | 409.43 g/mol | CAS Common Chemistry |
| 409.4320000000001 g/mol | RDKit | |
| 409.148949972 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C2=CC=C(F)C=C2)C(C3=CC=C(O)C=C3)C1CCC(O)C4=CC=C(F)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22-,23+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OLNTVTPDXPETLC-RJGXRXQPSA-N | CAS Common Chemistry |
| Name | (3S,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.77 Ų | RDKit |
| LogP | 4.888300000000004 | RDKit |
| Molar Refractivity | 108.81760000000004 | RDKit |
