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Nequinate
CAS: 13997-19-8 | C22H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13997-19-8
Molecular Formula:
C22H23NO4
Molecular Mass:
365.43 g/mol
Names and Synonyms:
Nequinate
3-Quinolinecarboxylic acid, 6-butyl-1,4-dihydro-4-oxo-7-(phenylmethoxy)-, methyl ester
3-Quinolinecarboxylic acid, 7-(benzyloxy)-6-butyl-1,4-dihydro-4-oxo-, methyl ester
Methyl benzoquate
Methyl 7-(benzyloxy)-6-n-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
Nequinate
Neqoinate
Methyl 7-(benzyloxy)-6-butyl-1,4-dihydro-4-oxo-3-quinoline carboxylate
Mequinate
AY 20385
ICI 55052
Statoquate
Statyl
Tranil
Statil
7-Benzyloxy-6-butyl-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid methyl ester
Identifiers:
SMILES:
CCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1
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)
Key Properties
Melting Point
287.5 °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 |
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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 | 365.43 g/mol | CAS Common Chemistry |
| 365.4290000000001 g/mol | RDKit | |
| 365.162708216 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 |
| LogP | 4.2363000000000035 | RDKit |
| Molar Refractivity | 105.29420000000002 | RDKit |
