(4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate

C16H14F3NO4S — CID 23212702

IUPAC(4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate
SMILESC=CCc1c(C)cc(=O)n(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C16H14F3NO4S/c1-3-7-13-11(2)10-14(21)20(24-25(22,23)16(17,18)19)15(13)12-8-5-4-6-9-12/h3-6,8-10H,1,7H2,2H3
InChIKeyDVXWNKLJPLJFLJ-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.83
Rot. Bonds5

About (4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate

(4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate (PubChem CID 23212702) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is (4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate
PubChem CID23212702
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Name(4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate
SMILESC=CCc1c(C)cc(=O)n(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C16H14F3NO4S/c1-3-7-13-11(2)10-14(21)20(24-25(22,23)16(17,18)19)15(13)12-8-5-4-6-9-12/h3-6,8-10H,1,7H2,2H3
InChIKeyDVXWNKLJPLJFLJ-UHFFFAOYSA-N
XLogP2.83
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-2-phenyl-3-prop-2-enylphenol
CID 174558136
(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 122214866
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone
CID 13284081
(2-oxo-4,6-diphenyl-1-pyridinyl) methanesulfonate
CID 19748662
(1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate
CID 21136372
[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] trifluoromethanesulfonate
CID 19099982
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(4-methyl-3-methylsulfanyl-2-oxo-6-phenyl-1-pyridinyl) methanesulfonate
CID 23212735
1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid
CID 91329535
4-phenyl-3-prop-2-enyl-1H-pyridin-2-one
CID 102271790
[3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate
CID 22986479

Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate (CID 23212702) is (4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate is C=CCc1c(C)cc(=O)n(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1.
What is the InChIKey of (4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate?
The InChIKey is DVXWNKLJPLJFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-3-7-13-11(2)10-14(21)20(24-25(22,23)16(17,18)19)15(13)12-8-5-4-6-9-12/h3-6,8-10H,1,7H2,2H3.
What are the key properties of (4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate?
(4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate has a molecular weight of 373.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-oxo-2-phenyl-3-prop-2-enyl-1-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 23212702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).