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Molecule
2-Methylpropyl 2-(2-Methylpropoxy)-1(2H)-Quinolinecarboxylate
CAS: 38428-14-7 · C18H25NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38428-14-7
- Molecular Formula
- C18H25NO3
- Molecular Mass
- 303.40 g/mol
Identifiers
CAS Registry Number
38428-14-7
SMILES
CC(C)COC(=O)N1c2ccccc2C=CC1OCC(C)C
InChI Key
LPBHYOYZZIFCQT-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Methylpropyl 2-(2-Methylpropoxy)-1(2H)-Quinolinecarboxylate Synonym
- 1(2H)-Quinolinecarboxylic acid, 2-(2-methylpropoxy)-, 2-methylpropyl ester Synonym
- 2-Methylpropyl 2-(2-methylpropoxy)-1(2H)-quinolinecarboxylate Synonym
- 2-Isobutoxy-1-(isobutoxycarbonyl)-1,2-dihydroquinoline Synonym
- IIDQ Synonym
- NSC 332545 Synonym
- 2-Isopropoxy-1-isopropoxycarbonyl-1,2-dihydroquinoline Synonym
- 2-Methylpropyl 2-(2-methylpropoxy)-1,2-dihydroquinoline-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.40 g/mol | CAS Common Chemistry |
| 303.4020000000001 g/mol | RDKit | |
| 303.402 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 |
| 38.77 Ų | RDKit | |
| 38.54 Ų | chempirical lib | |
| LogP | 4.311100000000004 | RDKit |
| 4.3111 | RDKit | |
| Molar Refractivity | 88.71900000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 303.18344366 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 303.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H25NO3.
