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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
Names and Synonyms:
Cilomilast
Cyclohexanecarboxylic acid, 4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]-, cis-
cis-4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic acid
cis-4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-4-cyanocyclohexane-1-carboxylic acid
SB 207499
Ariflo
Cilomilast
Identifiers:
SMILES:
COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1
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-
Key Properties
Melting Point
157 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.42 g/mol | CAS Common Chemistry |
| 343.4230000000002 g/mol | RDKit | |
| 343.17835828 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 |
| Molar Refractivity | 92.76280000000006 | RDKit |
