3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid

C64H30F12N4O13 — CID 101233990

About 3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid

3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid (PubChem CID 101233990) has the molecular formula C64H30F12N4O13 and a molecular weight of 1290.93 g/mol. Its IUPAC name is 3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid
• PubChem CID: 101233990
• Molecular Formula: C64H30F12N4O13
• Molecular Weight: 1290.93 g/mol
• Exact Mass: 1290.16
• IUPAC Name: 3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(Oc6ccc(N7C(=O)c8ccc(C(c9ccc%10c(c9)C(=O)N(c9cccc(C(=O)O)c9)C%10=O)(C(F)(F)F)C(F)(F)F)cc8C7=O)cc6)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
• InChI: InChI=1S/C64H30F12N4O13/c65-61(66,67)59(62(68,69)70,33-9-21-43-47(27-33)55(87)79(51(43)83)37-5-1-3-29(23-37)57(89)90)31-7-19-41-45(25-31)53(85)77(49(41)81)35-11-15-39(16-12-35)93-40-17-13-36(14-18-40)78-50(82)42-20-8-32(26-46(42)54(78)86)60(63(71,72)73,64(74,75)76)34-10-22-44-48(28-34)56(88)80(52(44)84)38-6-2-4-30(24-38)58(91)92/h1-28H,(H,89,90)(H,91,92)
• InChIKey: GSEDXACBOBUSLW-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 233.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.93
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid?

The IUPAC name of 3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid (CID 101233990) is 3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(Oc6ccc(N7C(=O)c8ccc(C(c9ccc%10c(c9)C(=O)N(c9cccc(C(=O)O)c9)C%10=O)(C(F)(F)F)C(F)(F)F)cc8C7=O)cc6)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.

What is the InChIKey of 3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid?

The InChIKey is GSEDXACBOBUSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H30F12N4O13/c65-61(66,67)59(62(68,69)70,33-9-21-43-47(27-33)55(87)79(51(43)83)37-5-1-3-29(23-37)57(89)90)31-7-19-41-45(25-31)53(85)77(49(41)81)35-11-15-39(16-12-35)93-40-17-13-36(14-18-40)78-50(82)42-20-8-32(26-46(42)54(78)86)60(63(71,72)73,64(74,75)76)34-10-22-44-48(28-34)56(88)80(52(44)84)38-6-2-4-30(24-38)58(91)92/h1-28H,(H,89,90)(H,91,92).

What are the key properties of 3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid?

3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid has a molecular weight of 1290.93 g/mol, XLogP of 12.90, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid is sourced from PubChem (CID 101233990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).