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

C22H19F2NO5S — CID 135151953

IUPAC5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2Cc3ccccc3C2)occ1OCc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C22H19F2NO5S/c23-22(24)31(27,28)19-7-5-15(6-8-19)13-30-21-14-29-18(9-20(21)26)12-25-10-16-3-1-2-4-17(16)11-25/h1-9,14,22H,10-13H2
InChIKeyPVZWWEIFIMWGDB-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.73
Rot. Bonds7

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

5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one (PubChem CID 135151953) has the molecular formula C22H19F2NO5S and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
PubChem CID135151953
Molecular FormulaC22H19F2NO5S
Molecular Weight447.46 g/mol
Exact Mass447.10
IUPAC Name5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2Cc3ccccc3C2)occ1OCc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C22H19F2NO5S/c23-22(24)31(27,28)19-7-5-15(6-8-19)13-30-21-14-29-18(9-20(21)26)12-25-10-16-3-1-2-4-17(16)11-25/h1-9,14,22H,10-13H2
InChIKeyPVZWWEIFIMWGDB-UHFFFAOYSA-N
XLogP3.73
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
CID 135152118
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one
CID 135151873
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
CID 135151983
[4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one
CID 160684042
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one
CID 135152136
N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135151961
5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
CID 175416855
4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide
CID 135152379
2-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084144
5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135152128
methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
CID 7292989
2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 7541840

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
The IUPAC name of 5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one (CID 135151953) is 5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one.
What is the SMILES notation for 5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
The canonical SMILES for 5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one is O=c1cc(CN2Cc3ccccc3C2)occ1OCc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
The InChIKey is PVZWWEIFIMWGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO5S/c23-22(24)31(27,28)19-7-5-15(6-8-19)13-30-21-14-29-18(9-20(21)26)12-25-10-16-3-1-2-4-17(16)11-25/h1-9,14,22H,10-13H2.
What are the key properties of 5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?
5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one has a molecular weight of 447.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one is sourced from PubChem (CID 135151953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).