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

C24H24FNO6S — CID 135152168

IUPAC2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one
SMILESCOCCS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1
InChIInChI=1S/C24H24FNO6S/c1-30-8-9-33(28,29)22-6-2-17(3-7-22)15-32-24-16-31-21(11-23(24)27)14-26-12-18-4-5-20(25)10-19(18)13-26/h2-7,10-11,16H,8-9,12-15H2,1H3
InChIKeyQDFPPWPGWNRSQC-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.29
Rot. Bonds9

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

2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one (PubChem CID 135152168) has the molecular formula C24H24FNO6S and a molecular weight of 473.52 g/mol. Its IUPAC name is 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one
PubChem CID135152168
Molecular FormulaC24H24FNO6S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one
SMILESCOCCS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1
InChIInChI=1S/C24H24FNO6S/c1-30-8-9-33(28,29)22-6-2-17(3-7-22)15-32-24-16-31-21(11-23(24)27)14-26-12-18-4-5-20(25)10-19(18)13-26/h2-7,10-11,16H,8-9,12-15H2,1H3
InChIKeyQDFPPWPGWNRSQC-UHFFFAOYSA-N
XLogP3.29
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one?
The IUPAC name of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one (CID 135152168) is 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one.
What is the SMILES notation for 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one?
The canonical SMILES for 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one is COCCS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1.
What is the InChIKey of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one?
The InChIKey is QDFPPWPGWNRSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO6S/c1-30-8-9-33(28,29)22-6-2-17(3-7-22)15-32-24-16-31-21(11-23(24)27)14-26-12-18-4-5-20(25)10-19(18)13-26/h2-7,10-11,16H,8-9,12-15H2,1H3.
What are the key properties of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one?
2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one has a molecular weight of 473.52 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(2-methoxyethylsulfonyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 135152168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).