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

C25H27NO5S — CID 135151873

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one
SMILESCC(C)CS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1
InChIInChI=1S/C25H27NO5S/c1-18(2)17-32(28,29)23-9-7-19(8-10-23)15-31-25-16-30-22(11-24(25)27)14-26-12-20-5-3-4-6-21(20)13-26/h3-11,16,18H,12-15,17H2,1-2H3
InChIKeyINQZUUKIEMDIEX-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.16
Rot. Bonds8

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

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one (PubChem CID 135151873) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one
PubChem CID135151873
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one
SMILESCC(C)CS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1
InChIInChI=1S/C25H27NO5S/c1-18(2)17-32(28,29)23-9-7-19(8-10-23)15-31-25-16-30-22(11-24(25)27)14-26-12-20-5-3-4-6-21(20)13-26/h3-11,16,18H,12-15,17H2,1-2H3
InChIKeyINQZUUKIEMDIEX-UHFFFAOYSA-N
XLogP4.16
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
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-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one (CID 135151873) is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one is CC(C)CS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one?
The InChIKey is INQZUUKIEMDIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-18(2)17-32(28,29)23-9-7-19(8-10-23)15-31-25-16-30-22(11-24(25)27)14-26-12-20-5-3-4-6-21(20)13-26/h3-11,16,18H,12-15,17H2,1-2H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one?
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one has a molecular weight of 453.56 g/mol, XLogP of 4.16, 8 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-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 135151873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).