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2-Methylpropyl 2-(2-Methylpropoxy)-1(2H)-Quinolinecarboxylate
CAS: 38428-14-7 | C18H25NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38428-14-7
Molecular Formula:
C18H25NO3
Molecular Mass:
303.40 g/mol
Names and Synonyms:
2-Methylpropyl 2-(2-Methylpropoxy)-1(2H)-Quinolinecarboxylate
1(2H)-Quinolinecarboxylic acid, 2-(2-methylpropoxy)-, 2-methylpropyl ester
2-Methylpropyl 2-(2-methylpropoxy)-1(2H)-quinolinecarboxylate
2-Isobutoxy-1-(isobutoxycarbonyl)-1,2-dihydroquinoline
IIDQ
NSC 332545
2-Isopropoxy-1-isopropoxycarbonyl-1,2-dihydroquinoline
2-Methylpropyl 2-(2-methylpropoxy)-1,2-dihydroquinoline-1-carboxylate
Identifiers:
SMILES:
CC(C)COC(=O)N1c2ccccc2C=CC1OCC(C)C
InChI:
InChI=1S/C18H25NO3/c1-13(2)11-21-17-10-9-15-7-5-6-8-16(15)19(17)18(20)22-12-14(3)4/h5-10,13-14,17H,11-12H2,1-4H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 303.40 g/mol | CAS Common Chemistry |
| 303.4020000000001 g/mol | RDKit | |
| 303.18344366 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C)C)N1C=2C=CC=CC2C=CC1OCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H25NO3/c1-13(2)11-21-17-10-9-15-7-5-6-8-16(15)19(17)18(20)22-12-14(3)4/h5-10,13-14,17H,11-12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPBHYOYZZIFCQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylpropyl 2-(2-methylpropoxy)-1(2H)-quinolinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.769999999999996 Ų | RDKit |
| LogP | 4.311100000000004 | RDKit |
| Molar Refractivity | 88.71900000000005 | RDKit |
