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Molecule
(2E)-3-[2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinyl]-2-Propenal
CAS: 148901-68-2 · C21H16FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 148901-68-2
- Molecular Formula
- C21H16FNO
- Molecular Mass
- 317.36 g/mol
Identifiers
CAS Registry Number
148901-68-2
SMILES
O=C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChI Key
WULPWIFGZFQFEQ-HWKANZROSA-N
InChI
InChI=1S/C21H16FNO/c22-16-11-9-14(10-12-16)20-17-4-1-2-6-19(17)23-21(15-7-8-15)18(20)5-3-13-24/h1-6,9-13,15H,7-8H2/b5-3+
Names and Synonyms
- (2E)-3-[2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinyl]-2-Propenal Systematic Name
- 2-Propenal, 3-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-, (2E)- Synonym
- 2-Propenal, 3-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-, (E)- Synonym
- (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenal Synonym
- (E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]prop-2-en-1-al Synonym
- (2E)-3-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.36 g/mol | CAS Common Chemistry |
| 317.363 g/mol | RDKit | |
| Canonical SMILES | O=CC=CC=1C(=NC=2C=CC=CC2C1C=3C=CC(F)=CC3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H16FNO/c22-16-11-9-14(10-12-16)20-17-4-1-2-6-19(17)23-21(15-7-8-15)18(20)5-3-13-24/h1-6,9-13,15H,7-8H2/b5-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=WULPWIFGZFQFEQ-HWKANZROSA-N | CAS Common Chemistry |
| Melting Point | 136-142 °C | CAS Common Chemistry |
| Name | (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenal | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 5.130400000000003 | RDKit |
| 5.1304 | RDKit | |
| Molar Refractivity | 94.21000000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 317.121592352 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 = 317.36 g/mol. Edit any field — others recompute live.
