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Molecule
Nequinate
CAS: 13997-19-8 · C22H23NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13997-19-8
- Molecular Formula
- C22H23NO4
- Molecular Mass
- 365.43 g/mol
Identifiers
CAS Registry Number
13997-19-8
SMILES
CCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1
InChI Key
NNOPDLNHPOLRRE-UHFFFAOYSA-N
InChI
InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
Names and Synonyms
- Nequinate Common Name
- 3-Quinolinecarboxylic acid, 6-butyl-1,4-dihydro-4-oxo-7-(phenylmethoxy)-, methyl ester Synonym
- 3-Quinolinecarboxylic acid, 7-(benzyloxy)-6-butyl-1,4-dihydro-4-oxo-, methyl ester Synonym
- Methyl benzoquate Synonym
- Methyl 7-(benzyloxy)-6-n-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate Synonym
- Nequinate Synonym
- Neqoinate Synonym
- Methyl 7-(benzyloxy)-6-butyl-1,4-dihydro-4-oxo-3-quinoline carboxylate Synonym
- Mequinate Synonym
- AY 20385 Synonym
- ICI 55052 Synonym
- Statoquate Synonym
- Statyl Synonym
- Tranil Synonym
- Statil Synonym
- 7-Benzyloxy-6-butyl-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.43 g/mol | CAS Common Chemistry |
| 365.4290000000001 g/mol | RDKit | |
| 365.429 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CNC2=CC(OCC=3C=CC=CC3)=C(C=C2C1=O)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=NNOPDLNHPOLRRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 287.5 °C | CAS Common Chemistry |
| Name | Nequinate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.39 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 4.2363000000000035 | RDKit |
| 4.2363 | RDKit | |
| Molar Refractivity | 105.29420000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 365.162708216 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
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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 = 365.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H23NO4.
