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Molecule
Tiplaxtinin
CAS: 393105-53-8 · C24H16F3NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 393105-53-8
- Molecular Formula
- C24H16F3NO4
- Molecular Mass
- 439.39 g/mol
Identifiers
CAS Registry Number
393105-53-8
SMILES
O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChI Key
ODXQFEWQSHNQNI-UHFFFAOYSA-N
InChI
InChI=1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31)
Names and Synonyms
- Tiplaxtinin Synonym
- 1H-Indole-3-acetic acid, α-oxo-1-(phenylmethyl)-5-[4-(trifluoromethoxy)phenyl]- Synonym
- α-Oxo-1-(phenylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole-3-acetic acid Synonym
- PAI 039 Synonym
- Tiplaxtinin Synonym
- Tiplasinin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 439.39 g/mol | CAS Common Chemistry |
| 439.3890000000001 g/mol | RDKit | |
| 439.389 g/mol | RDKit | |
| 440.397 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(=O)C1=CN(C2=CC=C(C=C12)C=3C=CC(OC(F)(F)F)=CC3)CC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=ODXQFEWQSHNQNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-171 °C | CAS Common Chemistry |
| Name | Tiplaxtinin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 68.53 Ų | RDKit |
| LogP | 5.522500000000003 | RDKit |
| 5.5225 | RDKit | |
| Molar Refractivity | 111.56730000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 439.103142652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 439.39 g/mol. Edit any field — others recompute live.
