methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate

C21H19BrFNO4 — CID 66717579

IUPACmethyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate
SMILESCCc1[nH]c2c(F)ccc(OCC(=O)OC)c2c(=O)c1Cc1ccc(Br)cc1
InChIInChI=1S/C21H19BrFNO4/c1-3-16-14(10-12-4-6-13(22)7-5-12)21(26)19-17(28-11-18(25)27-2)9-8-15(23)20(19)24-16/h4-9H,3,10-11H2,1-2H3,(H,24,26)
InChIKeyMODGXMUKHQASEI-UHFFFAOYSA-N
MW448.29 g/mol
LogP4.13
Rot. Bonds6

About methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate

methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate (PubChem CID 66717579) has the molecular formula C21H19BrFNO4 and a molecular weight of 448.29 g/mol. Its IUPAC name is methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate
PubChem CID66717579
Molecular FormulaC21H19BrFNO4
Molecular Weight448.29 g/mol
Exact Mass447.05
IUPAC Namemethyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate
SMILESCCc1[nH]c2c(F)ccc(OCC(=O)OC)c2c(=O)c1Cc1ccc(Br)cc1
InChIInChI=1S/C21H19BrFNO4/c1-3-16-14(10-12-4-6-13(22)7-5-12)21(26)19-17(28-11-18(25)27-2)9-8-15(23)20(19)24-16/h4-9H,3,10-11H2,1-2H3,(H,24,26)
InChIKeyMODGXMUKHQASEI-UHFFFAOYSA-N
XLogP4.13
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate with MolForge

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Related Compounds

methyl 2-[[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate
CID 68783860
methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate
CID 66717628
methyl 2-[[3-[(4-chloro-2-fluorophenyl)methyl]-8-fluoro-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate
CID 68781661
methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate
CID 68605752
methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate
CID 68784732
methyl 2-[2-fluoro-4-(methylaminomethyl)phenoxy]acetate
CID 107686567
methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate
CID 67458316
methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298
methyl 2-(2-fluoro-5-formylphenoxy)acetate
CID 168890908
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid
CID 25028068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate (CID 66717579) is methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate is CCc1[nH]c2c(F)ccc(OCC(=O)OC)c2c(=O)c1Cc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate?
The InChIKey is MODGXMUKHQASEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFNO4/c1-3-16-14(10-12-4-6-13(22)7-5-12)21(26)19-17(28-11-18(25)27-2)9-8-15(23)20(19)24-16/h4-9H,3,10-11H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate?
methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate has a molecular weight of 448.29 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate is sourced from PubChem (CID 66717579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).