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Ethyl (6E)-7-[2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinyl]-5-Hydroxy-3-Oxo-6-Heptenoate
CAS: 148901-69-3 | C27H26FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
148901-69-3
Molecular Formula:
C27H26FNO4
Molecular Mass:
447.51 g/mol
Names and Synonyms:
Ethyl (6E)-7-[2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinyl]-5-Hydroxy-3-Oxo-6-Heptenoate
6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-, ethyl ester, (6E)-
6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-, ethyl ester, (E)-
Ethyl (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-6-heptenoate
Identifiers:
SMILES:
CCOC(=O)CC(=O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChI:
InChI=1/C27H26FNO4/c1-2-33-25(32)16-21(31)15-20(30)13-14-23-26(17-9-11-19(28)12-10-17)22-5-3-4-6-24(22)29-27(23)18-7-8-18/h3-6,9-14,18,20,30H,2,7-8,15-16H2,1H3/b14-13+
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 |
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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 | 447.51 g/mol | CAS Common Chemistry |
| 447.50600000000014 g/mol | RDKit | |
| 447.18458653199997 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC(=O)CC(O)C=CC=1C(=NC=2C=CC=CC2C1C=3C=CC(F)=CC3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1/C27H26FNO4/c1-2-33-25(32)16-21(31)15-20(30)13-14-23-26(17-9-11-19(28)12-10-17)22-5-3-4-6-24(22)29-27(23)18-7-8-18/h3-6,9-14,18,20,30H,2,7-8,15-16H2,1H3/b14-13+ | CAS Common Chemistry |
| InChI Key | InChIKey=DPBQVLWVWXLRGW-BUHFOSPRNA-N | CAS Common Chemistry |
| Name | Ethyl (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-6-heptenoate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 76.49000000000001 Ų | RDKit |
| LogP | 5.204800000000005 | RDKit |
| Molar Refractivity | 125.02680000000004 | RDKit |
