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Molecule
Ethyl (3R,5S)-7-[2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinyl]-3,5-Dihydroxy-6-Heptenoate
CAS: 172336-32-2 · C27H28FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 172336-32-2
- Molecular Formula
- C27H28FNO4
- Molecular Mass
- 449.52 g/mol
Identifiers
CAS Registry Number
172336-32-2
SMILES
CCOC(=O)C[C@H](O)C[C@H](O)C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChI Key
MAUQAXOHCVNUMX-NHCUHLMSSA-N
InChI
InChI=1S/C27H28FNO4/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/h3-6,9-14,18,20-21,30-31H,2,7-8,15-16H2,1H3/t20-,21-/m1/s1
Names and Synonyms
- Ethyl (3R,5S)-7-[2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinyl]-3,5-Dihydroxy-6-Heptenoate Synonym
- 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, ethyl ester, (3R,5S)- Synonym
- 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, ethyl ester, [S-(R*,S*)]- Synonym
- Ethyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.52 g/mol | CAS Common Chemistry |
| 449.5220000000001 g/mol | RDKit | |
| 449.522 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=1S/C27H28FNO4/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/h3-6,9-14,18,20-21,30-31H,2,7-8,15-16H2,1H3/t20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MAUQAXOHCVNUMX-NHCUHLMSSA-N | CAS Common Chemistry |
| Name | Ethyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.65 Ų | RDKit |
| 79.12 Ų | chempirical lib | |
| LogP | 4.996600000000004 | RDKit |
| 4.9966 | RDKit | |
| 5.11 | chempirical lib | |
| Molar Refractivity | 126.02660000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 449.20023659599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
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MW = 449.52 g/mol. Edit any field — others recompute live.
