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Molecule
Cetilistat
CAS: 282526-98-1 · C25H39NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 282526-98-1
- Molecular Formula
- C25H39NO3
- Molecular Mass
- 401.59 g/mol
Identifiers
CAS Registry Number
282526-98-1
SMILES
CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1
InChI Key
MVCQKIKWYUURMU-UHFFFAOYSA-N
InChI
InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
Names and Synonyms
- Cetilistat Common Name
- 4H-3,1-Benzoxazin-4-one, 2-(hexadecyloxy)-6-methyl- Synonym
- 2-(Hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one Synonym
- Cetilistat Synonym
- ATL 962 Synonym
- Cetalstat Synonym
- 2-Hexadecoxy-6-methyl-3,1-benzoxazin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.59 g/mol | CAS Common Chemistry |
| 401.59100000000007 g/mol | RDKit | |
| 401.591 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=NC=2C=CC(=CC12)C)OCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MVCQKIKWYUURMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cetilistat | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.33 Ų | RDKit |
| 47.89 Ų | chempirical lib | |
| LogP | 7.356520000000009 | RDKit |
| 7.3565 | RDKit | |
| Molar Refractivity | 120.82300000000009 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.68 | RDKit |
| Exact Mass | 401.29299410799996 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
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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.
External Resources
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MW = 401.59 g/mol. Edit any field — others recompute live.
