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

C15H12F3NO3 — CID 59362476

IUPACethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C15H12F3NO3/c1-2-22-15(21)10-4-3-5-19(14(10)20)8-9-6-11(16)13(18)12(17)7-9/h3-7H,2,8H2,1H3
InChIKeyXIBYZACGOKOKMP-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.49
Rot. Bonds4

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

ethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate (PubChem CID 59362476) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is ethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate
PubChem CID59362476
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Nameethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C15H12F3NO3/c1-2-22-15(21)10-4-3-5-19(14(10)20)8-9-6-11(16)13(18)12(17)7-9/h3-7H,2,8H2,1H3
InChIKeyXIBYZACGOKOKMP-UHFFFAOYSA-N
XLogP2.49
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate (CID 59362476) is ethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate is CCOC(=O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O.
What is the InChIKey of ethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate?
The InChIKey is XIBYZACGOKOKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-2-22-15(21)10-4-3-5-19(14(10)20)8-9-6-11(16)13(18)12(17)7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate?
ethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate has a molecular weight of 311.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 59362476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).