[5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone

C24H23F6NO6S — CID 11721096

IUPAC[5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone
SMILESCS(=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(C(=O)N2Cc3cc(F)c(OC4CCOCC4)cc3C2)c1
InChIInChI=1S/C24H23F6NO6S/c1-38(33,34)17-2-3-20(36-13-23(26,27)24(28,29)30)18(10-17)22(32)31-11-14-8-19(25)21(9-15(14)12-31)37-16-4-6-35-7-5-16/h2-3,8-10,16H,4-7,11-13H2,1H3
InChIKeyFARKUFWPLXRSDR-UHFFFAOYSA-N
MW567.50 g/mol
LogP4.52
Rot. Bonds7

About [5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone

[5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone (PubChem CID 11721096) has the molecular formula C24H23F6NO6S and a molecular weight of 567.50 g/mol. Its IUPAC name is [5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone.

Molecular Properties

Compound Name[5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone
PubChem CID11721096
Molecular FormulaC24H23F6NO6S
Molecular Weight567.50 g/mol
Exact Mass567.12
IUPAC Name[5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone
SMILESCS(=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(C(=O)N2Cc3cc(F)c(OC4CCOCC4)cc3C2)c1
InChIInChI=1S/C24H23F6NO6S/c1-38(33,34)17-2-3-20(36-13-23(26,27)24(28,29)30)18(10-17)22(32)31-11-14-8-19(25)21(9-15(14)12-31)37-16-4-6-35-7-5-16/h2-3,8-10,16H,4-7,11-13H2,1H3
InChIKeyFARKUFWPLXRSDR-UHFFFAOYSA-N
XLogP4.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone?
The IUPAC name of [5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone (CID 11721096) is [5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone.
What is the SMILES notation for [5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone?
The canonical SMILES for [5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone is CS(=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(C(=O)N2Cc3cc(F)c(OC4CCOCC4)cc3C2)c1.
What is the InChIKey of [5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone?
The InChIKey is FARKUFWPLXRSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6NO6S/c1-38(33,34)17-2-3-20(36-13-23(26,27)24(28,29)30)18(10-17)22(32)31-11-14-8-19(25)21(9-15(14)12-31)37-16-4-6-35-7-5-16/h2-3,8-10,16H,4-7,11-13H2,1H3.
What are the key properties of [5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone?
[5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone has a molecular weight of 567.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanone is sourced from PubChem (CID 11721096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).