2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one

C23H20F3NO5S — CID 135152189

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESCS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C23H20F3NO5S/c1-33(29,30)19-7-6-17(20(9-19)23(24,25)26)13-32-22-14-31-18(8-21(22)28)12-27-10-15-4-2-3-5-16(15)11-27/h2-9,14H,10-13H2,1H3
InChIKeyDGRLREPNQZYBQC-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.16
Rot. Bonds6

About 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one (PubChem CID 135152189) has the molecular formula C23H20F3NO5S and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one
PubChem CID135152189
Molecular FormulaC23H20F3NO5S
Molecular Weight479.48 g/mol
Exact Mass479.10
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESCS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C23H20F3NO5S/c1-33(29,30)19-7-6-17(20(9-19)23(24,25)26)13-32-22-14-31-18(8-21(22)28)12-27-10-15-4-2-3-5-16(15)11-27/h2-9,14H,10-13H2,1H3
InChIKeyDGRLREPNQZYBQC-UHFFFAOYSA-N
XLogP4.16
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one (CID 135152189) is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one is CS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The InChIKey is DGRLREPNQZYBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO5S/c1-33(29,30)19-7-6-17(20(9-19)23(24,25)26)13-32-22-14-31-18(8-21(22)28)12-27-10-15-4-2-3-5-16(15)11-27/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one has a molecular weight of 479.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 135152189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).