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Molecule
Palovarotene
CAS: 410528-02-8 · C27H30N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 410528-02-8
- Molecular Formula
- C27H30N2O2
- Molecular Mass
- 414.55 g/mol
Identifiers
CAS Registry Number
410528-02-8
SMILES
CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21
InChI Key
YTFHCXIPDIHOIA-DHZHZOJOSA-N
InChI
InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+
Names and Synonyms
- Palovarotene Common Name
- Benzoic acid, 4-[(1E)-2-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-(1H-pyrazol-1-ylmethyl)-2-naphthalenyl]ethenyl]- Synonym
- 4-[(1E)-2-[5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-3-(1H-pyrazol-1-ylmethyl)-2-naphthalenyl]ethenyl]benzoic acid Synonym
- R 667 Synonym
- Ro 3300074 Synonym
- Palovarotene Synonym
- 4-{(1E)-2-[5,5,8,8-tetramethyl-3-(1H-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl}benzoicacid Synonym
- CLM 001 Synonym
- IPN 60120 Synonym
- Sohonos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.55 g/mol | CAS Common Chemistry |
| 414.54900000000015 g/mol | RDKit | |
| 414.549 g/mol | RDKit | |
| 415.557 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C=CC=2C=C3C(=CC2CN4N=CC=C4)C(C)(C)CCC3(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=YTFHCXIPDIHOIA-DHZHZOJOSA-N | CAS Common Chemistry |
| Name | Palovarotene | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.120000000000005 Ų | RDKit |
| 55.12 Ų | RDKit | |
| LogP | 6.149000000000006 | RDKit |
| 6.149 | RDKit | |
| Molar Refractivity | 125.38630000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 414.23072819999993 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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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 = 414.55 g/mol. Edit any field — others recompute live.
