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Molecule
Licofelone
CAS: 156897-06-2 · C23H22ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 156897-06-2
- Molecular Formula
- C23H22ClNO2
- Molecular Mass
- 379.89 g/mol
Identifiers
CAS Registry Number
156897-06-2
SMILES
CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
InChI Key
UAWXGRJVZSAUSZ-UHFFFAOYSA-N
InChI
InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
Names and Synonyms
- Licofelone Synonym
- 1H-Pyrrolizine-5-acetic acid, 6-(4-chlorophenyl)-2,3-dihydro-2,2-dimethyl-7-phenyl- Synonym
- 6-(4-Chlorophenyl)-2,3-dihydro-2,2-dimethyl-7-phenyl-1H-pyrrolizine-5-acetic acid Synonym
- ML 3000 Synonym
- Licofelone Synonym
- [2,2-Dimethyl-6-(4-chlorophenyl)-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.89 g/mol | CAS Common Chemistry |
| 379.88700000000017 g/mol | RDKit | |
| 379.887 g/mol | RDKit | |
| 379.884 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1=C(C=2C=CC(Cl)=CC2)C(C=3C=CC=CC3)=C4N1CC(C)(C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=UAWXGRJVZSAUSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | Licofelone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 42.23 Ų | RDKit |
| 40.31 Ų | chempirical lib | |
| LogP | 5.684900000000004 | RDKit |
| 5.6849 | RDKit | |
| Molar Refractivity | 109.13880000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 379.13390662399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 379.89 g/mol. Edit any field — others recompute live.
