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Molecule
Cilomilast
CAS: 153259-65-5 · C20H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 153259-65-5
- Molecular Formula
- C20H25NO4
- Molecular Mass
- 343.42 g/mol
Identifiers
CAS Registry Number
153259-65-5
SMILES
COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1
InChI Key
CFBUZOUXXHZCFB-OYOVHJISNA-N
InChI
InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
Names and Synonyms
- Cilomilast Synonym
- Cyclohexanecarboxylic acid, 4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]-, cis- Synonym
- cis-4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic acid Synonym
- cis-4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-4-cyanocyclohexane-1-carboxylic acid Synonym
- SB 207499 Synonym
- Ariflo Synonym
- Cilomilast Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.42 g/mol | CAS Common Chemistry |
| 343.4230000000002 g/mol | RDKit | |
| 343.423 g/mol | RDKit | |
| Canonical SMILES | N#CC1(C2=CC=C(OC)C(OC3CCCC3)=C2)CCC(C(=O)O)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20- | CAS Common Chemistry |
| InChI Key | InChIKey=CFBUZOUXXHZCFB-OYOVHJISNA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | Cilomilast | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.55 Ų | RDKit |
| LogP | 4.052780000000003 | RDKit |
| 4.0528 | RDKit | |
| 3.87 | chempirical lib | |
| Molar Refractivity | 92.76280000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 343.17835828 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
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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 = 343.42 g/mol. Edit any field — others recompute live.
