ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate

C15H12F3NO4 — CID 176755475

IUPACethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc(F)c(F)cc2F)c(=O)cc1O
InChIInChI=1S/C15H12F3NO4/c1-2-23-15(22)9-7-19(14(21)5-13(9)20)6-8-3-11(17)12(18)4-10(8)16/h3-5,7,20H,2,6H2,1H3
InChIKeyAEEFGLJJGFXZDA-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.20
Rot. Bonds4

About ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate

ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate (PubChem CID 176755475) has the molecular formula C15H12F3NO4 and a molecular weight of 327.26 g/mol. Its IUPAC name is ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate
PubChem CID176755475
Molecular FormulaC15H12F3NO4
Molecular Weight327.26 g/mol
Exact Mass327.07
IUPAC Nameethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc(F)c(F)cc2F)c(=O)cc1O
InChIInChI=1S/C15H12F3NO4/c1-2-23-15(22)9-7-19(14(21)5-13(9)20)6-8-3-11(17)12(18)4-10(8)16/h3-5,7,20H,2,6H2,1H3
InChIKeyAEEFGLJJGFXZDA-UHFFFAOYSA-N
XLogP2.20
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate (CID 176755475) is ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate is CCOC(=O)c1cn(Cc2cc(F)c(F)cc2F)c(=O)cc1O.
What is the InChIKey of ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate?
The InChIKey is AEEFGLJJGFXZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4/c1-2-23-15(22)9-7-19(14(21)5-13(9)20)6-8-3-11(17)12(18)4-10(8)16/h3-5,7,20H,2,6H2,1H3.
What are the key properties of ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate?
ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate has a molecular weight of 327.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 176755475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).