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Molecule
Ezetimibe
CAS: 163222-33-1 · C24H21F2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 163222-33-1
- Molecular Formula
- C24H21F2NO3
- Molecular Mass
- 409.43 g/mol
Identifiers
CAS Registry Number
163222-33-1
SMILES
O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChI Key
OLNTVTPDXPETLC-XPWALMASSA-N
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-/m1/s1
Names and Synonyms
- Ezetimibe Synonym
- 2-Azetidinone, 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-, (3R,4S)- Synonym
- 2-Azetidinone, 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-, [3R-[3α(S*),4β]]- Synonym
- (3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone Synonym
- Sch 58235 Synonym
- Ezetimibe Synonym
- (-)-Sch 58235 Synonym
- Zetia Synonym
- Ezetrol Synonym
- Ezta Synonym
- Ezedoc Synonym
- 1-(4-Fluorophenyl)-3(R)-[3-(4-fluorophenyl)-3(S)-hydroxypropyl]-4(S)-(4-hydroxyphenyl)azetidin-2-one Synonym
- Ezentia Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.43 g/mol | CAS Common Chemistry |
| 409.4320000000001 g/mol | RDKit | |
| 409.432 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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OLNTVTPDXPETLC-XPWALMASSA-N | CAS Common Chemistry |
| Melting Point | 164-166 °C | CAS Common Chemistry |
| Name | Ezetimibe | 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 |
| 60.54 Ų | chempirical lib | |
| LogP | 4.888300000000004 | RDKit |
| 4.8883 | RDKit | |
| 4.46 | chempirical lib | |
| Molar Refractivity | 108.81760000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2083 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 409.148949972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 409.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H21F2NO3.
