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Molecule
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
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Basic Information
- CAS Registry Number
- 148901-69-3
- Molecular Formula
- C27H26FNO4
- Molecular Mass
- 447.51 g/mol
Identifiers
CAS Registry Number
148901-69-3
SMILES
CCOC(=O)CC(=O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChI Key
DPBQVLWVWXLRGW-BUHFOSPRNA-N
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+
Names and Synonyms
- Ethyl (6E)-7-[2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinyl]-5-Hydroxy-3-Oxo-6-Heptenoate Systematic Name
- 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-, ethyl ester, (6E)- Synonym
- 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-, ethyl ester, (E)- Synonym
- Ethyl (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-6-heptenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.51 g/mol | CAS Common Chemistry |
| 447.50600000000014 g/mol | RDKit | |
| 447.506 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 |
| 76.49 Ų | RDKit | |
| 75.96 Ų | chempirical lib | |
| LogP | 5.204800000000005 | RDKit |
| 5.2048 | RDKit | |
| 4.81 | chempirical lib | |
| Molar Refractivity | 125.02680000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2963 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 447.18458653199997 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 |
|---|
200 ppm
180
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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.
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MW = 447.51 g/mol. Edit any field — others recompute live.
