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Nedocromil
CAS: 69049-73-6 | C19H17NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69049-73-6
Molecular Formula:
C19H17NO7
Molecular Mass:
371.35 g/mol
Names and Synonyms:
Nedocromil
4H-Pyrano[3,2-g]quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-
9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid
Nedocromil
FPL 59002
Identifiers:
SMILES:
CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
InChI:
InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
Key Properties
Melting Point
299 °C (decomp)
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 | 371.35 g/mol | CAS Common Chemistry |
| 371.34500000000014 g/mol | RDKit | |
| 371.10050188400004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1OC2=C(C=C3C(=O)C=C(C(=O)O)N(C3=C2CCC)CC)C(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=RQTOOFIXOKYGAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 299 °C (decomp) | CAS Common Chemistry |
| Name | Nedocromil | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 126.80999999999997 Ų | RDKit |
| LogP | 2.476700000000001 | RDKit |
| Molar Refractivity | 97.83760000000005 | RDKit |
