ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate

C21H19F3N2O5 — CID 162742728

IUPACethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2c(OC)cccc2C(F)(F)F)cc(C#N)c1O
InChIInChI=1S/C21H19F3N2O5/c1-3-31-18(28)8-7-16(27)19-20(29)12(11-25)9-13(26-19)10-14-15(21(22,23)24)5-4-6-17(14)30-2/h4-6,9,29H,3,7-8,10H2,1-2H3
InChIKeyBGKPCUNAICFXHN-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.80
Rot. Bonds8

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

ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate (PubChem CID 162742728) has the molecular formula C21H19F3N2O5 and a molecular weight of 436.39 g/mol. Its IUPAC name is ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate
PubChem CID162742728
Molecular FormulaC21H19F3N2O5
Molecular Weight436.39 g/mol
Exact Mass436.12
IUPAC Nameethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2c(OC)cccc2C(F)(F)F)cc(C#N)c1O
InChIInChI=1S/C21H19F3N2O5/c1-3-31-18(28)8-7-16(27)19-20(29)12(11-25)9-13(26-19)10-14-15(21(22,23)24)5-4-6-17(14)30-2/h4-6,9,29H,3,7-8,10H2,1-2H3
InChIKeyBGKPCUNAICFXHN-UHFFFAOYSA-N
XLogP3.80
TPSA109.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742626
ethyl 4-[4-bromo-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742567
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743019
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976
ethyl 4-[6-(2-chloro-4-methylphenyl)-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743055
4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
CID 162742435
ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167492071
ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate
CID 162742413
ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
CID 167491759
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
CID 134655126

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate (CID 162742728) is ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc(Cc2c(OC)cccc2C(F)(F)F)cc(C#N)c1O.
What is the InChIKey of ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate?
The InChIKey is BGKPCUNAICFXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5/c1-3-31-18(28)8-7-16(27)19-20(29)12(11-25)9-13(26-19)10-14-15(21(22,23)24)5-4-6-17(14)30-2/h4-6,9,29H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate?
ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate has a molecular weight of 436.39 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 162742728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).