[3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate

C18H15F3N2O6S — CID 54073701

IUPAC[3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate
SMILESCOc1ccc(C=Cc2cc(C)c(C#N)c(=O)n2OS(=O)(=O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C18H15F3N2O6S/c1-11-8-13(6-4-12-5-7-14(27-2)9-16(12)28-3)23(17(24)15(11)10-22)29-30(25,26)18(19,20)21/h4-9H,1-3H3
InChIKeyMIFYTHLXISAOQJ-UHFFFAOYSA-N
MW444.39 g/mol
LogP2.49
Rot. Bonds6

About [3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate

[3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate (PubChem CID 54073701) has the molecular formula C18H15F3N2O6S and a molecular weight of 444.39 g/mol. Its IUPAC name is [3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate
PubChem CID54073701
Molecular FormulaC18H15F3N2O6S
Molecular Weight444.39 g/mol
Exact Mass444.06
IUPAC Name[3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate
SMILESCOc1ccc(C=Cc2cc(C)c(C#N)c(=O)n2OS(=O)(=O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C18H15F3N2O6S/c1-11-8-13(6-4-12-5-7-14(27-2)9-16(12)28-3)23(17(24)15(11)10-22)29-30(25,26)18(19,20)21/h4-9H,1-3H3
InChIKeyMIFYTHLXISAOQJ-UHFFFAOYSA-N
XLogP2.49
TPSA107.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate (CID 54073701) is [3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate is COc1ccc(C=Cc2cc(C)c(C#N)c(=O)n2OS(=O)(=O)C(F)(F)F)c(OC)c1.
What is the InChIKey of [3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate?
The InChIKey is MIFYTHLXISAOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O6S/c1-11-8-13(6-4-12-5-7-14(27-2)9-16(12)28-3)23(17(24)15(11)10-22)29-30(25,26)18(19,20)21/h4-9H,1-3H3.
What are the key properties of [3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate?
[3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate has a molecular weight of 444.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 54073701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).