[2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate

C21H16F3NO5S — CID 173356581

IUPAC[2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate
SMILESCOc1ccc(C=Cc2cc(C)cc(=O)n2OS(=O)(=O)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C21H16F3NO5S/c1-13-11-15(6-3-14-4-7-16(29-2)8-5-14)25(19(26)12-13)30-31(27,28)18-10-9-17(22)20(23)21(18)24/h3-12H,1-2H3
InChIKeyRPHOGHCAMFRESH-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.57
Rot. Bonds6

About [2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate

[2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate (PubChem CID 173356581) has the molecular formula C21H16F3NO5S and a molecular weight of 451.42 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate
PubChem CID173356581
Molecular FormulaC21H16F3NO5S
Molecular Weight451.42 g/mol
Exact Mass451.07
IUPAC Name[2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate
SMILESCOc1ccc(C=Cc2cc(C)cc(=O)n2OS(=O)(=O)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C21H16F3NO5S/c1-13-11-15(6-3-14-4-7-16(29-2)8-5-14)25(19(26)12-13)30-31(27,28)18-10-9-17(22)20(23)21(18)24/h3-12H,1-2H3
InChIKeyRPHOGHCAMFRESH-UHFFFAOYSA-N
XLogP3.57
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate
CID 19099948
[2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate
CID 54306514
2-[2-(4-methoxyphenyl)ethenyl]-1,3,5-trimethylbenzene
CID 69464209
(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate
CID 30327256
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
2-fluoro-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methylphenol
CID 165087333
3-fluoro-2-hydroxy-5-[2-(4-methoxyphenyl)ethenyl]benzaldehyde
CID 175076410
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dimethylpyridine
CID 102336030
4-[(E)-2-[3-[(E)-2-[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-5-[(E)-2-(4-formylphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 102018921
N-(2,4-dimethoxyphenyl)-2,3,4-trifluorobenzenesulfonamide
CID 2621668
(E)-3-(4-methoxyphenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 7769944

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate (CID 173356581) is [2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate is COc1ccc(C=Cc2cc(C)cc(=O)n2OS(=O)(=O)c2ccc(F)c(F)c2F)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate?
The InChIKey is RPHOGHCAMFRESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO5S/c1-13-11-15(6-3-14-4-7-16(29-2)8-5-14)25(19(26)12-13)30-31(27,28)18-10-9-17(22)20(23)21(18)24/h3-12H,1-2H3.
What are the key properties of [2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate?
[2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate has a molecular weight of 451.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate is sourced from PubChem (CID 173356581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).