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Molecule
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
Identifiers
CAS Registry Number
69049-73-6
SMILES
CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
InChI Key
RQTOOFIXOKYGAN-UHFFFAOYSA-N
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)
Names and Synonyms
- Nedocromil Common Name
- 4H-Pyrano[3,2-g]quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl- Synonym
- 9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid Synonym
- Nedocromil Synonym
- FPL 59002 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.35 g/mol | CAS Common Chemistry |
| 371.34500000000014 g/mol | RDKit | |
| 371.345 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 126.80999999999997 Ų | RDKit |
| 126.81 Ų | RDKit | |
| 129.97 Ų | chempirical lib | |
| LogP | 2.476700000000001 | RDKit |
| 2.4767 | RDKit | |
| Molar Refractivity | 97.83760000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 371.10050188400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 371.35 g/mol. Edit any field — others recompute live.
