5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one

C23H20F3NO6S — CID 135151913

IUPAC5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
SMILESCS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccc(OC(F)(F)F)cc4C3)cc2=O)cc1
InChIInChI=1S/C23H20F3NO6S/c1-34(29,30)20-6-2-15(3-7-20)13-32-22-14-31-19(9-21(22)28)12-27-10-16-4-5-18(8-17(16)11-27)33-23(24,25)26/h2-9,14H,10-13H2,1H3
InChIKeyYFKMXOUMTRWRTO-UHFFFAOYSA-N
MW495.48 g/mol
LogP4.04
Rot. Bonds7

About 5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one

5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one (PubChem CID 135151913) has the molecular formula C23H20F3NO6S and a molecular weight of 495.48 g/mol. Its IUPAC name is 5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
PubChem CID135151913
Molecular FormulaC23H20F3NO6S
Molecular Weight495.48 g/mol
Exact Mass495.10
IUPAC Name5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
SMILESCS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccc(OC(F)(F)F)cc4C3)cc2=O)cc1
InChIInChI=1S/C23H20F3NO6S/c1-34(29,30)20-6-2-15(3-7-20)13-32-22-14-31-19(9-21(22)28)12-27-10-16-4-5-18(8-17(16)11-27)33-23(24,25)26/h2-9,14H,10-13H2,1H3
InChIKeyYFKMXOUMTRWRTO-UHFFFAOYSA-N
XLogP4.04
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one (CID 135151913) is 5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one is CS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccc(OC(F)(F)F)cc4C3)cc2=O)cc1.
What is the InChIKey of 5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The InChIKey is YFKMXOUMTRWRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO6S/c1-34(29,30)20-6-2-15(3-7-20)13-32-22-14-31-19(9-21(22)28)12-27-10-16-4-5-18(8-17(16)11-27)33-23(24,25)26/h2-9,14H,10-13H2,1H3.
What are the key properties of 5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one has a molecular weight of 495.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonylphenyl)methoxy]-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one is sourced from PubChem (CID 135151913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).