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Molecule
Methyl 2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinecarboxylate
CAS: 121659-86-7 · C20H16FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121659-86-7
- Molecular Formula
- C20H16FNO2
- Molecular Mass
- 321.35 g/mol
Identifiers
CAS Registry Number
121659-86-7
SMILES
COC(=O)c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChI Key
RNXQZVFWKIPEOJ-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl 2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinecarboxylate Systematic Name
- 3-Quinolinecarboxylic acid, 2-cyclopropyl-4-(4-fluorophenyl)-, methyl ester Synonym
- 4-(4-Fluorophenyl)-2-cyclopropylquinoline-3-carboxylic acid methyl ester Synonym
- 2-Cyclopropyl-4-(4-fluorophenyl)quinoline-3-carboxylic acid methyl ester Synonym
- Methyl 2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.35 g/mol | CAS Common Chemistry |
| 321.351 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 |
| 38.66 Ų | chempirical lib | |
| LogP | 4.704900000000004 | RDKit |
| 4.7049 | RDKit | |
| Molar Refractivity | 90.45150000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 321.116506972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 321.35 g/mol. Edit any field — others recompute live.
