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Molecule
(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
Identifiers
CAS Registry Number
163222-32-0
SMILES
O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1
InChI Key
KEYVFYMGVLFXQK-DYIKCSJPSA-N
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
Names and Synonyms
- (3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-Fluorophenyl)-3-Hydroxypropyl]-4-[4-(Phenylmethoxy)Phenyl]-2-Azetidinone Synonym
- 2-Azetidinone, 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-, (3R,4S)- Synonym
- 2-Azetidinone, 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-, [3R-[3α(S*),4β]]- Synonym
- (3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-2-azetidinone Synonym
- (3R,4S)-4-[(4-Benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-azetidinone Synonym
- 1-(4-Fluorophenyl)-3(R)-[3-(4-fluorophenyl)-3(S)-hydroxypropyl]-4(S)-(4-benzyloxyphenyl)azetidin-2-one Synonym
- (3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-benzyloxyphenyl)-2-azetidinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 499.56 g/mol | CAS Common Chemistry |
| 499.5570000000002 g/mol | RDKit | |
| 499.557 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 |
| 49.54 Ų | chempirical lib | |
| LogP | 6.7617000000000065 | RDKit |
| 6.7617 | RDKit | |
| Molar Refractivity | 137.9267999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1935 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 499.195900164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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 = 499.56 g/mol. Edit any field — others recompute live.
