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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate

C105H72N4O30S2 — CID 161270753

About 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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate

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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate (PubChem CID 161270753) has the molecular formula C105H72N4O30S2 and a molecular weight of 1933.86 g/mol. Its IUPAC name is 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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate.

Molecular Properties

• Compound Name: 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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate
• PubChem CID: 161270753
• Molecular Formula: C105H72N4O30S2
• Molecular Weight: 1933.86 g/mol
• Exact Mass: 1932.37
• IUPAC Name: 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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate
• 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)c2ccc(O)cc2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(O)cc2)C3=O)cc1.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1
• InChI: InChI=1S/C43H30N2O14S2.C31H22N2O8.C31H20O8/c1-43(2,25-3-11-29(12-4-25)56-31-15-21-35-37(23-31)41(50)44(39(35)48)58-60(52,53)33-17-7-27(46)8-18-33)26-5-13-30(14-6-26)57-32-16-22-36-38(24-32)42(51)45(40(36)49)59-61(54,55)34-19-9-28(47)10-20-34;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/h3-24,46-47H,1-2H3;3-16,38-39H,1-2H3;3-16H,1-2H3
• InChIKey: VDTZHKNLNHSCDH-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 459.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.86
LogP ≤ 5	18.63
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-[(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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate?

The IUPAC name of 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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate (CID 161270753) is 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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate.

What is the SMILES notation for 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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate?

The canonical SMILES for 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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate 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)c2ccc(O)cc2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(O)cc2)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-[(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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate?

The InChIKey is VDTZHKNLNHSCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2O14S2.C31H22N2O8.C31H20O8/c1-43(2,25-3-11-29(12-4-25)56-31-15-21-35-37(23-31)41(50)44(39(35)48)58-60(52,53)33-17-7-27(46)8-18-33)26-5-13-30(14-6-26)57-32-16-22-36-38(24-32)42(51)45(40(36)49)59-61(54,55)34-19-9-28(47)10-20-34;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/h3-24,46-47H,1-2H3;3-16,38-39H,1-2H3;3-16H,1-2H3.

What are the key properties of 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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate?

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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate has a molecular weight of 1933.86 g/mol, XLogP of 18.63, 24 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate is sourced from PubChem (CID 161270753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).