ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate

C18H15BrF3NO4 — CID 162742730

IUPACethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)cc(Br)c1O
InChIInChI=1S/C18H15BrF3NO4/c1-2-27-15(25)8-7-14(24)16-17(26)12(19)9-13(23-16)10-3-5-11(6-4-10)18(20,21)22/h3-6,9,26H,2,7-8H2,1H3
InChIKeyYZCHIORBKWBGDS-UHFFFAOYSA-N
MW446.22 g/mol
LogP4.76
Rot. Bonds6

About ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate

ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate (PubChem CID 162742730) has the molecular formula C18H15BrF3NO4 and a molecular weight of 446.22 g/mol. Its IUPAC name is ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
PubChem CID162742730
Molecular FormulaC18H15BrF3NO4
Molecular Weight446.22 g/mol
Exact Mass445.01
IUPAC Nameethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)cc(Br)c1O
InChIInChI=1S/C18H15BrF3NO4/c1-2-27-15(25)8-7-14(24)16-17(26)12(19)9-13(23-16)10-3-5-11(6-4-10)18(20,21)22/h3-6,9,26H,2,7-8H2,1H3
InChIKeyYZCHIORBKWBGDS-UHFFFAOYSA-N
XLogP4.76
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.22
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426
ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate
CID 167491876
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 4-[4-bromo-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742567
ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate
CID 162742982
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
CID 167492052
ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492070
ethyl 4-[6-(2-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742586
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate (CID 162742730) is ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)cc(Br)c1O.
What is the InChIKey of ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate?
The InChIKey is YZCHIORBKWBGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3NO4/c1-2-27-15(25)8-7-14(24)16-17(26)12(19)9-13(23-16)10-3-5-11(6-4-10)18(20,21)22/h3-6,9,26H,2,7-8H2,1H3.
What are the key properties of ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate?
ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate has a molecular weight of 446.22 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 162742730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).