ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate

C28H26Br2F2N2O6 — CID 158841276

IUPACethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Br)c(F)cc2c1=O.CCOC(=O)c1cn(CC(C)C)c2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C16H17BrFNO3.C12H9BrFNO3/c1-4-22-16(21)11-8-19(7-9(2)3)14-6-12(17)13(18)5-10(14)15(11)20;1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16/h5-6,8-9H,4,7H2,1-3H3;3-5H,2H2,1H3,(H,15,16)
InChIKeyIYGVIMVYEGDITO-UHFFFAOYSA-N
MW684.33 g/mol
LogP6.34
Rot. Bonds6

About ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate

ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 158841276) has the molecular formula C28H26Br2F2N2O6 and a molecular weight of 684.33 g/mol. Its IUPAC name is ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID158841276
Molecular FormulaC28H26Br2F2N2O6
Molecular Weight684.33 g/mol
Exact Mass682.01
IUPAC Nameethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Br)c(F)cc2c1=O.CCOC(=O)c1cn(CC(C)C)c2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C16H17BrFNO3.C12H9BrFNO3/c1-4-22-16(21)11-8-19(7-9(2)3)14-6-12(17)13(18)5-10(14)15(11)20;1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16/h5-6,8-9H,4,7H2,1-3H3;3-5H,2H2,1H3,(H,15,16)
InChIKeyIYGVIMVYEGDITO-UHFFFAOYSA-N
XLogP6.34
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.33
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 145086346
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284659
ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284658
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733849
2-[6-bromo-5-fluoro-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166910623
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate
CID 69349601
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
ethyl 6-(cyclopropylmethoxy)-7-(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 154116681

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate (CID 158841276) is ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(Br)c(F)cc2c1=O.CCOC(=O)c1cn(CC(C)C)c2cc(Br)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is IYGVIMVYEGDITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO3.C12H9BrFNO3/c1-4-22-16(21)11-8-19(7-9(2)3)14-6-12(17)13(18)5-10(14)15(11)20;1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16/h5-6,8-9H,4,7H2,1-3H3;3-5H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate?
ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 684.33 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 158841276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).