methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate

C18H11BrF3NO4 — CID 169148492

IUPACmethyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)c2cccc(Br)c2c1=O
InChIInChI=1S/C18H11BrF3NO4/c1-26-17(25)12-9-23(14-4-2-3-13(19)15(14)16(12)24)10-5-7-11(8-6-10)27-18(20,21)22/h2-9H,1H3
InChIKeyXKBCMWMTJUCJNO-UHFFFAOYSA-N
MW442.19 g/mol
LogP4.44
Rot. Bonds3

About methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate

methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate (PubChem CID 169148492) has the molecular formula C18H11BrF3NO4 and a molecular weight of 442.19 g/mol. Its IUPAC name is methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate
PubChem CID169148492
Molecular FormulaC18H11BrF3NO4
Molecular Weight442.19 g/mol
Exact Mass440.98
IUPAC Namemethyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)c2cccc(Br)c2c1=O
InChIInChI=1S/C18H11BrF3NO4/c1-26-17(25)12-9-23(14-4-2-3-13(19)15(14)16(12)24)10-5-7-11(8-6-10)27-18(20,21)22/h2-9H,1H3
InChIKeyXKBCMWMTJUCJNO-UHFFFAOYSA-N
XLogP4.44
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.19
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356646
methyl 5,8-dimethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]quinoline-3-carboxylate
CID 177224137
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
CID 14678557
dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate
CID 158821737
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 177224176
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
methyl 2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 142731706
2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 169015594
methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 171028986
methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 102614396

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate?
The IUPAC name of methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate (CID 169148492) is methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate is COC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)c2cccc(Br)c2c1=O.
What is the InChIKey of methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate?
The InChIKey is XKBCMWMTJUCJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3NO4/c1-26-17(25)12-9-23(14-4-2-3-13(19)15(14)16(12)24)10-5-7-11(8-6-10)27-18(20,21)22/h2-9H,1H3.
What are the key properties of methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate?
methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate has a molecular weight of 442.19 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-oxo-1-[4-(trifluoromethoxy)phenyl]quinoline-3-carboxylate is sourced from PubChem (CID 169148492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).