ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate

C21H18F4N2O5 — CID 118526325

IUPACethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)C(C)(C)CC(=O)N2c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C21H18F4N2O5/c1-4-32-19(29)12-8-17-13(9-15(12)22)20(2,3)10-18(28)26(17)16-6-5-11(27(30)31)7-14(16)21(23,24)25/h5-9H,4,10H2,1-3H3
InChIKeyBDABUGRSEOLIGU-UHFFFAOYSA-N
MW454.38 g/mol
LogP5.28
Rot. Bonds4

About ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate

ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate (PubChem CID 118526325) has the molecular formula C21H18F4N2O5 and a molecular weight of 454.38 g/mol. Its IUPAC name is ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate
PubChem CID118526325
Molecular FormulaC21H18F4N2O5
Molecular Weight454.38 g/mol
Exact Mass454.12
IUPAC Nameethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)C(C)(C)CC(=O)N2c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C21H18F4N2O5/c1-4-32-19(29)12-8-17-13(9-15(12)22)20(2,3)10-18(28)26(17)16-6-5-11(27(30)31)7-14(16)21(23,24)25/h5-9H,4,10H2,1-3H3
InChIKeyBDABUGRSEOLIGU-UHFFFAOYSA-N
XLogP5.28
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
CID 25220454
methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 69085055
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
(4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone
CID 167618927
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate
CID 22993866
ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate
CID 171867064
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
CID 54307927

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate?
The IUPAC name of ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate (CID 118526325) is ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate is CCOC(=O)c1cc2c(cc1F)C(C)(C)CC(=O)N2c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate?
The InChIKey is BDABUGRSEOLIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O5/c1-4-32-19(29)12-8-17-13(9-15(12)22)20(2,3)10-18(28)26(17)16-6-5-11(27(30)31)7-14(16)21(23,24)25/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate?
ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate has a molecular weight of 454.38 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4,4-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-2-oxo-3H-quinoline-7-carboxylate is sourced from PubChem (CID 118526325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).