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Methyl 2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinecarboxylate
CAS: 121659-86-7 | C20H16FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121659-86-7
Molecular Formula:
C20H16FNO2
Molecular Mass:
321.35 g/mol
Names and Synonyms:
Methyl 2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinecarboxylate
3-Quinolinecarboxylic acid, 2-cyclopropyl-4-(4-fluorophenyl)-, methyl ester
4-(4-Fluorophenyl)-2-cyclopropylquinoline-3-carboxylic acid methyl ester
2-Cyclopropyl-4-(4-fluorophenyl)quinoline-3-carboxylic acid methyl ester
Methyl 2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxylate
Identifiers:
SMILES:
COC(=O)c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChI:
InChI=1S/C20H16FNO2/c1-24-20(23)18-17(12-8-10-14(21)11-9-12)15-4-2-3-5-16(15)22-19(18)13-6-7-13/h2-5,8-11,13H,6-7H2,1H3
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 |
|---|
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 | 321.35 g/mol | CAS Common Chemistry |
| 321.351 g/mol | RDKit | |
| 321.116506972 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C(=NC=2C=CC=CC2C1C=3C=CC(F)=CC3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16FNO2/c1-24-20(23)18-17(12-8-10-14(21)11-9-12)15-4-2-3-5-16(15)22-19(18)13-6-7-13/h2-5,8-11,13H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNXQZVFWKIPEOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 4.704900000000004 | RDKit |
| Molar Refractivity | 90.45150000000002 | RDKit |
