[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate

C16H11F3N2O4S — CID 19099982

IUPAC[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate
SMILESCc1cc(/C=C/c2ccc(C#N)cc2)n(OS(=O)(=O)C(F)(F)F)c(=O)c1
InChIInChI=1S/C16H11F3N2O4S/c1-11-8-14(7-6-12-2-4-13(10-20)5-3-12)21(15(22)9-11)25-26(23,24)16(17,18)19/h2-9H,1H3/b7-6+
InChIKeyWSVSCCNEGSZERC-VOTSOKGWSA-N
MW384.34 g/mol
LogP2.48
Rot. Bonds4

About [2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate

[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate (PubChem CID 19099982) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is [2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate
PubChem CID19099982
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC Name[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate
SMILESCc1cc(/C=C/c2ccc(C#N)cc2)n(OS(=O)(=O)C(F)(F)F)c(=O)c1
InChIInChI=1S/C16H11F3N2O4S/c1-11-8-14(7-6-12-2-4-13(10-20)5-3-12)21(15(22)9-11)25-26(23,24)16(17,18)19/h2-9H,1H3/b7-6+
InChIKeyWSVSCCNEGSZERC-VOTSOKGWSA-N
XLogP2.48
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate (CID 19099982) is [2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate is Cc1cc(/C=C/c2ccc(C#N)cc2)n(OS(=O)(=O)C(F)(F)F)c(=O)c1.
What is the InChIKey of [2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate?
The InChIKey is WSVSCCNEGSZERC-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c1-11-8-14(7-6-12-2-4-13(10-20)5-3-12)21(15(22)9-11)25-26(23,24)16(17,18)19/h2-9H,1H3/b7-6+.
What are the key properties of [2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate?
[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate has a molecular weight of 384.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 19099982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).