ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate

C12H10F3NO4 — CID 66848177

IUPACethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H10F3NO4/c1-2-20-11(19)9(18)5-8(17)7-3-4-10(16-6-7)12(13,14)15/h3-6,17H,2H2,1H3
InChIKeyILEWDOUUQWKSPU-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.13
Rot. Bonds4

About ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate

ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate (PubChem CID 66848177) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate
PubChem CID66848177
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Nameethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H10F3NO4/c1-2-20-11(19)9(18)5-8(17)7-3-4-10(16-6-7)12(13,14)15/h3-6,17H,2H2,1H3
InChIKeyILEWDOUUQWKSPU-UHFFFAOYSA-N
XLogP2.13
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate?
The IUPAC name of ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate (CID 66848177) is ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate.
What is the SMILES notation for ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate?
The canonical SMILES for ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate is CCOC(=O)C(=O)C=C(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate?
The InChIKey is ILEWDOUUQWKSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-2-20-11(19)9(18)5-8(17)7-3-4-10(16-6-7)12(13,14)15/h3-6,17H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate?
ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate has a molecular weight of 289.21 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]but-3-enoate is sourced from PubChem (CID 66848177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).