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(3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-Fluorophenyl)-3-Hydroxypropyl]-4-[4-(Phenylmethoxy)Phenyl]-2-Azetidinone
CAS: 163222-32-0 | C31H27F2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
163222-32-0
Molecular Formula:
C31H27F2NO3
Molecular Mass:
499.56 g/mol
Names and Synonyms:
(3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-Fluorophenyl)-3-Hydroxypropyl]-4-[4-(Phenylmethoxy)Phenyl]-2-Azetidinone
2-Azetidinone, 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-, (3R,4S)-
2-Azetidinone, 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-, [3R-[3α(S*),4β]]-
(3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-2-azetidinone
(3R,4S)-4-[(4-Benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-azetidinone
1-(4-Fluorophenyl)-3(R)-[3-(4-fluorophenyl)-3(S)-hydroxypropyl]-4(S)-(4-benzyloxyphenyl)azetidin-2-one
(3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-benzyloxyphenyl)-2-azetidinone
Identifiers:
SMILES:
O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1
InChI:
InChI=1S/C31H27F2NO3/c32-24-10-6-22(7-11-24)29(35)19-18-28-30(34(31(28)36)26-14-12-25(33)13-15-26)23-8-16-27(17-9-23)37-20-21-4-2-1-3-5-21/h1-17,28-30,35H,18-20H2/t28-,29+,30-/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 | 499.56 g/mol | CAS Common Chemistry |
| 499.5570000000002 g/mol | RDKit | |
| 499.195900164 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C2=CC=C(F)C=C2)C(C3=CC=C(OCC=4C=CC=CC4)C=C3)C1CCC(O)C5=CC=C(F)C=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C31H27F2NO3/c32-24-10-6-22(7-11-24)29(35)19-18-28-30(34(31(28)36)26-14-12-25(33)13-15-26)23-8-16-27(17-9-23)37-20-21-4-2-1-3-5-21/h1-17,28-30,35H,18-20H2/t28-,29+,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KEYVFYMGVLFXQK-DYIKCSJPSA-N | CAS Common Chemistry |
| Name | (3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-2-azetidinone | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 49.77 Ų | RDKit |
| LogP | 6.7617000000000065 | RDKit |
| Molar Refractivity | 137.9267999999999 | RDKit |
