[5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

C97H68F4N4O30S2 — CID 161393180

About [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

[5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 161393180) has the molecular formula C97H68F4N4O30S2 and a molecular weight of 1909.73 g/mol. Its IUPAC name is [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
• PubChem CID: 161393180
• Molecular Formula: C97H68F4N4O30S2
• Molecular Weight: 1909.73 g/mol
• Exact Mass: 1908.33
• IUPAC Name: [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
• SMILES: CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(O)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(O)C3=O)cc1.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)C(F)(F)CO)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)C(F)(F)CO)C3=O)cc1.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1
• InChI: InChI=1S/C35H26F4N2O14S2.C31H22N2O8.C31H20O8/c1-33(2,19-3-7-21(8-4-19)52-23-11-13-25-27(15-23)31(46)40(29(25)44)54-56(48,49)34(36,37)17-42)20-5-9-22(10-6-20)53-24-12-14-26-28(16-24)32(47)41(30(26)45)55-57(50,51)35(38,39)18-43;1-31(2,17-3-7-19(8-4-17)40-21-11-13-23-25(15-21)29(36)32(38)27(23)34)18-5-9-20(10-6-18)41-22-12-14-24-26(16-22)30(37)33(39)28(24)35;1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33/h3-16,42-43H,17-18H2,1-2H3;3-16,38-39H,1-2H3;3-16H,1-2H3
• InChIKey: VTGJSSPPWSHTLK-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 459.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.73
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?

The IUPAC name of [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (CID 161393180) is [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

What is the SMILES notation for [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?

The canonical SMILES for [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(O)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(O)C3=O)cc1.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)C(F)(F)CO)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)C(F)(F)CO)C3=O)cc1.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.

What is the InChIKey of [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?

The InChIKey is VTGJSSPPWSHTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F4N2O14S2.C31H22N2O8.C31H20O8/c1-33(2,19-3-7-21(8-4-19)52-23-11-13-25-27(15-23)31(46)40(29(25)44)54-56(48,49)34(36,37)17-42)20-5-9-22(10-6-20)53-24-12-14-26-28(16-24)32(47)41(30(26)45)55-57(50,51)35(38,39)18-43;1-31(2,17-3-7-19(8-4-17)40-21-11-13-23-25(15-21)29(36)32(38)27(23)34)18-5-9-20(10-6-18)41-22-12-14-24-26(16-22)30(37)33(39)28(24)35;1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33/h3-16,42-43H,17-18H2,1-2H3;3-16,38-39H,1-2H3;3-16H,1-2H3.

What are the key properties of [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?

[5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 1909.73 g/mol, XLogP of 16.27, 26 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 161393180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).