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

C19H15F3N2O4 — CID 162742976

IUPACethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1O
InChIInChI=1S/C19H15F3N2O4/c1-2-28-16(26)7-6-15(25)17-18(27)12(10-23)9-14(24-17)11-4-3-5-13(8-11)19(20,21)22/h3-5,8-9,27H,2,6-7H2,1H3
InChIKeyXLZRFRILFVKUII-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.87
Rot. Bonds6

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

ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate (PubChem CID 162742976) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
PubChem CID162742976
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Nameethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1O
InChIInChI=1S/C19H15F3N2O4/c1-2-28-16(26)7-6-15(25)17-18(27)12(10-23)9-14(24-17)11-4-3-5-13(8-11)19(20,21)22/h3-5,8-9,27H,2,6-7H2,1H3
InChIKeyXLZRFRILFVKUII-UHFFFAOYSA-N
XLogP3.87
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-[6-(2-chloro-4-methylphenyl)-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743055
ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742730
ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426
ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742728
ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742626
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-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167492071
ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate
CID 134655340
ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492070
ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate
CID 167491876
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate (CID 162742976) is ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1O.
What is the InChIKey of ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate?
The InChIKey is XLZRFRILFVKUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4/c1-2-28-16(26)7-6-15(25)17-18(27)12(10-23)9-14(24-17)11-4-3-5-13(8-11)19(20,21)22/h3-5,8-9,27H,2,6-7H2,1H3.
What are the key properties of ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate?
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate has a molecular weight of 392.33 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 162742976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).