3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione

C135H79N9O23 — CID 157068918

About 3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione

3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione (PubChem CID 157068918) has the molecular formula C135H79N9O23 and a molecular weight of 2195.16 g/mol. Its IUPAC name is 3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione
• PubChem CID: 157068918
• Molecular Formula: C135H79N9O23
• Molecular Weight: 2195.16 g/mol
• Exact Mass: 2193.53
• IUPAC Name: 3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione
• SMILES: C#Cc1ccc(NC(=O)c2cc(C)cc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(N8C(=O)c9ccc(C#Cc%10ccccc%10)cc9C8=O)cc7)cc5)C6=O)cc4C3=O)c2)cc1.COc1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)cc3)cc1)C2=O.Cc1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)cc3)cc1)C2=O
• InChI: InChI=1S/C60H34N4O9.C38H23N3O8.C37H22N2O6/c1-3-36-11-14-40(15-12-36)61-54(65)39-29-35(2)30-43(32-39)64-57(68)50-28-25-47(34-53(50)60(64)71)73-46-24-27-49-52(33-46)59(70)63(56(49)67)42-18-22-45(23-19-42)72-44-20-16-41(17-21-44)62-55(66)48-26-13-38(31-51(48)58(62)69)10-9-37-7-5-4-6-8-37;1-20-3-14-28-30(17-20)37(46)40(35(28)44)21-4-8-23(9-5-21)48-24-10-6-22(7-11-24)41-36(45)29-16-13-26(19-32(29)38(41)47)49-25-12-15-27-31(18-25)34(43)39(2)33(27)42;1-44-29-18-20-31-33(22-29)37(43)39(35(31)41)26-12-16-28(17-13-26)45-27-14-10-25(11-15-27)38-34(40)30-19-9-24(21-32(30)36(38)42)8-7-23-5-3-2-4-6-23/h1,4-8,11-34H,2H3,(H,61,65);3-19H,1-2H3;2-6,9-22H,1H3
• InChIKey: ACEUPERGLVXMEU-UHFFFAOYSA-N
• XLogP: 23.51
• TPSA: 383.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2195.16
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione?

The IUPAC name of 3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione (CID 157068918) is 3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione?

The canonical SMILES for 3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione is C#Cc1ccc(NC(=O)c2cc(C)cc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(N8C(=O)c9ccc(C#Cc%10ccccc%10)cc9C8=O)cc7)cc5)C6=O)cc4C3=O)c2)cc1.COc1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)cc3)cc1)C2=O.Cc1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)cc3)cc1)C2=O.

What is the InChIKey of 3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione?

The InChIKey is ACEUPERGLVXMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N4O9.C38H23N3O8.C37H22N2O6/c1-3-36-11-14-40(15-12-36)61-54(65)39-29-35(2)30-43(32-39)64-57(68)50-28-25-47(34-53(50)60(64)71)73-46-24-27-49-52(33-46)59(70)63(56(49)67)42-18-22-45(23-19-42)72-44-20-16-41(17-21-44)62-55(66)48-26-13-38(31-51(48)58(62)69)10-9-37-7-5-4-6-8-37;1-20-3-14-28-30(17-20)37(46)40(35(28)44)21-4-8-23(9-5-21)48-24-10-6-22(7-11-24)41-36(45)29-16-13-26(19-32(29)38(41)47)49-25-12-15-27-31(18-25)34(43)39(2)33(27)42;1-44-29-18-20-31-33(22-29)37(43)39(35(31)41)26-12-16-28(17-13-26)45-27-14-10-25(11-15-27)38-34(40)30-19-9-24(21-32(30)36(38)42)8-7-23-5-3-2-4-6-23/h1,4-8,11-34H,2H3,(H,61,65);3-19H,1-2H3;2-6,9-22H,1H3.

What are the key properties of 3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione?

3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione has a molecular weight of 2195.16 g/mol, XLogP of 23.51, 20 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-N-(4-ethynylphenyl)-5-methylbenzamide;2-[4-[4-(5-methoxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione;5-methyl-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 157068918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).