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Molecule
3-Quinolinecarboxylic Acid, 7-Bromo-1-Cyclopropyl-8-(Difluoromethoxy)-1,4-Dihydro-4-Oxo-, Ethyl Ester
CAS: 194805-07-7 · C16H14BrF2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 194805-07-7
- Molecular Formula
- C16H14BrF2NO4
- Molecular Mass
- 402.19 g/mol
Identifiers
CAS Registry Number
194805-07-7
SMILES
CCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(Br)ccc2c1=O
InChI Key
ZVUUANRFLJIZGV-UHFFFAOYSA-N
InChI
InChI=1S/C16H14BrF2NO4/c1-2-23-15(22)10-7-20(8-3-4-8)12-9(13(10)21)5-6-11(17)14(12)24-16(18)19/h5-8,16H,2-4H2,1H3
Names and Synonyms
- 3-Quinolinecarboxylic Acid, 7-Bromo-1-Cyclopropyl-8-(Difluoromethoxy)-1,4-Dihydro-4-Oxo-, Ethyl Ester Systematic Name
- 3-Quinolinecarboxylic acid, 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-1,4-dihydro-4-oxo-, ethyl ester Synonym
- Ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-1,4-dihydro-4-oxoquinoline-3-carboxylate Synonym
- Ethyl 7-bromo-1-cyclopropyl-8-difluoromethoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.19 g/mol | CAS Common Chemistry |
| 402.19100000000003 g/mol | RDKit | |
| 402.191 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CN(C2=C(OC(F)F)C(Br)=CC=C2C1=O)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14BrF2NO4/c1-2-23-15(22)10-7-20(8-3-4-8)12-9(13(10)21)5-6-11(17)14(12)24-16(18)19/h5-8,16H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVUUANRFLJIZGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Quinolinecarboxylic acid, 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-1,4-dihydro-4-oxo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 3.8770000000000033 | RDKit |
| 3.877 | RDKit | |
| 3.54 | chempirical lib | |
| Molar Refractivity | 86.76750000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 401.00742646799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 402.19 g/mol. Edit any field — others recompute live.
