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

C23H22FNO4S — CID 175416855

IUPAC5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
SMILESCCS(=O)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1
InChIInChI=1S/C23H22FNO4S/c1-2-30(27)21-7-3-16(4-8-21)14-29-23-15-28-20(10-22(23)26)13-25-11-17-5-6-19(24)9-18(17)12-25/h3-10,15H,2,11-14H2,1H3
InChIKeyAABBWBDFLKLFIA-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.00
Rot. Bonds7

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

5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one (PubChem CID 175416855) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is 5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
PubChem CID175416855
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Name5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
SMILESCCS(=O)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1
InChIInChI=1S/C23H22FNO4S/c1-2-30(27)21-7-3-16(4-8-21)14-29-23-15-28-20(10-22(23)26)13-25-11-17-5-6-19(24)9-18(17)12-25/h3-10,15H,2,11-14H2,1H3
InChIKeyAABBWBDFLKLFIA-UHFFFAOYSA-N
XLogP4.00
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
CID 135152118
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
CID 135151983
5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151953
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one
CID 135151873
N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135151961
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002
5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16810514
5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one
CID 46083985
2-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084144
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one
CID 135152136
4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide
CID 135152379
2-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084149

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
The IUPAC name of 5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one (CID 175416855) is 5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one is CCS(=O)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1.
What is the InChIKey of 5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
The InChIKey is AABBWBDFLKLFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-2-30(27)21-7-3-16(4-8-21)14-29-23-15-28-20(10-22(23)26)13-25-11-17-5-6-19(24)9-18(17)12-25/h3-10,15H,2,11-14H2,1H3.
What are the key properties of 5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one has a molecular weight of 427.50 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one is sourced from PubChem (CID 175416855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).