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Molecule
(3R,4S)-1-(4-Fluorophenyl)-3-[3-(4-Fluorophenyl)-3-Oxopropyl]-4-(4-Hydroxyphenyl)Azetidin-2-One
CAS: 191330-56-0 · C24H19F2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 191330-56-0
- Molecular Formula
- C24H19F2NO3
- Molecular Mass
- 407.42 g/mol
Identifiers
CAS Registry Number
191330-56-0
SMILES
O=C(CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1
InChI Key
UEPZDXMEEKCJSP-FYYLOGMGSA-N
InChI
InChI=1S/C24H19F2NO3/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/h1-12,21,23,28H,13-14H2/t21-,23-/m1/s1
Names and Synonyms
- (3R,4S)-1-(4-Fluorophenyl)-3-[3-(4-Fluorophenyl)-3-Oxopropyl]-4-(4-Hydroxyphenyl)Azetidin-2-One Systematic Name
- 2-Azetidinone, 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)-, (3R,4S)- Synonym
- 2-Azetidinone, 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)-, (3R-trans)- Synonym
- (3R,4S)-1-(4-Fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)-2-azetidinone Synonym
- (3R,4S)-1-(4-Fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.42 g/mol | CAS Common Chemistry |
| 407.4160000000001 g/mol | RDKit | |
| 407.416 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CCC2C(=O)N(C3=CC=C(F)C=C3)C2C4=CC=C(O)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H19F2NO3/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/h1-12,21,23,28H,13-14H2/t21-,23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UEPZDXMEEKCJSP-FYYLOGMGSA-N | CAS Common Chemistry |
| Name | (3R,4S)-1-(4-Fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | 5.037600000000004 | RDKit |
| 5.0376 | RDKit | |
| Molar Refractivity | 108.18830000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 407.133299908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 407.42 g/mol. Edit any field — others recompute live.
