ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate

C14H10BrClF3NO4 — CID 162353399

IUPACethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(OCC(F)(F)F)c(Br)c(Cl)cc2c1=O
InChIInChI=1S/C14H10BrClF3NO4/c1-2-23-13(22)7-4-20-10-6(11(7)21)3-8(16)9(15)12(10)24-5-14(17,18)19/h3-4H,2,5H2,1H3,(H,20,21)
InChIKeyHGRLPMQIIXHWJH-UHFFFAOYSA-N
MW428.59 g/mol
LogP4.06
Rot. Bonds4

About ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate

ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate (PubChem CID 162353399) has the molecular formula C14H10BrClF3NO4 and a molecular weight of 428.59 g/mol. Its IUPAC name is ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate
PubChem CID162353399
Molecular FormulaC14H10BrClF3NO4
Molecular Weight428.59 g/mol
Exact Mass426.94
IUPAC Nameethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(OCC(F)(F)F)c(Br)c(Cl)cc2c1=O
InChIInChI=1S/C14H10BrClF3NO4/c1-2-23-13(22)7-4-20-10-6(11(7)21)3-8(16)9(15)12(10)24-5-14(17,18)19/h3-4H,2,5H2,1H3,(H,20,21)
InChIKeyHGRLPMQIIXHWJH-UHFFFAOYSA-N
XLogP4.06
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 2797073
ethyl 7-bromo-6-cyclopropyl-8-(difluoromethoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 70114274
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 104725011
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733849
ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 143454813
ethyl 2-chloro-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 13217735
ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
CID 162518104
ethyl 7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 86732817
ethyl 6-fluoro-4-oxo-8-phenylmethoxy-1H-quinoline-3-carboxylate
CID 10382679
ethyl 2-chloro-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 54316935
ethyl 4-oxo-8-propan-2-yl-1H-quinoline-3-carboxylate
CID 735355

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate (CID 162353399) is ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(OCC(F)(F)F)c(Br)c(Cl)cc2c1=O.
What is the InChIKey of ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate?
The InChIKey is HGRLPMQIIXHWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF3NO4/c1-2-23-13(22)7-4-20-10-6(11(7)21)3-8(16)9(15)12(10)24-5-14(17,18)19/h3-4H,2,5H2,1H3,(H,20,21).
What are the key properties of ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate?
ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate has a molecular weight of 428.59 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 162353399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).