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Molecule
Ethyl 7-Chloro-1-(2,4-Difluorophenyl)-6-Fluoro-1,4-Dihydro-4-Oxo-1,8-Naphthyridine-3-Carboxylate
CAS: 100491-29-0 · C17H10ClF3N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100491-29-0
- Molecular Formula
- C17H10ClF3N2O3
- Molecular Mass
- 382.73 g/mol
Identifiers
CAS Registry Number
100491-29-0
SMILES
CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(Cl)c(F)cc2c1=O
InChI Key
JLSXYCZRMYCIMY-UHFFFAOYSA-N
InChI
InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3
Names and Synonyms
- Ethyl 7-Chloro-1-(2,4-Difluorophenyl)-6-Fluoro-1,4-Dihydro-4-Oxo-1,8-Naphthyridine-3-Carboxylate Synonym
- 1,8-Naphthyridine-3-carboxylic acid, 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, ethyl ester Synonym
- Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate Synonym
- 7-Chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid ethyl ester Synonym
- 7-Chloro-6-fluoro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid ethyl ester Synonym
- 7-Chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid ethyl ester Synonym
- Ethyl 1-(2,4-difluorophenyl)-7-chloro-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate Synonym
- Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.73 g/mol | CAS Common Chemistry |
| 382.72500000000014 g/mol | RDKit | |
| 382.725 g/mol | RDKit | |
| 382.722 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CN(C2=NC(Cl)=C(F)C=C2C1=O)C3=CC=C(F)C=C3F | CAS Common Chemistry |
| InChI | InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLSXYCZRMYCIMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219-221 °C | CAS Common Chemistry |
| Name | Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 61.190000000000005 Ų | RDKit |
| 61.19 Ų | RDKit | |
| LogP | 3.6331000000000024 | RDKit |
| 3.6331 | RDKit | |
| Molar Refractivity | 88.18050000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 382.03320451999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 |
|---|
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 = 382.73 g/mol. Edit any field — others recompute live.
