3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate

C59H36F12N4O14 — CID 87157337

About 3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate

3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate (PubChem CID 87157337) has the molecular formula C59H36F12N4O14 and a molecular weight of 1252.93 g/mol. Its IUPAC name is 3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate.

Molecular Properties

• Compound Name: 3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
• PubChem CID: 87157337
• Molecular Formula: C59H36F12N4O14
• Molecular Weight: 1252.93 g/mol
• Exact Mass: 1252.20
• IUPAC Name: 3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
• SMILES: Cc1cc(C(=O)OCCCO)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cc(C(=O)OCCCO)cc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)NC9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
• InChI: InChI=1S/C59H36F12N4O14/c1-26-16-27(52(86)88-14-2-12-76)18-33(17-26)73-46(80)37-9-6-31(23-41(37)49(73)83)55(58(66,67)68,59(69,70)71)32-7-11-39-43(24-32)51(85)75(48(39)82)35-20-28(53(87)89-15-3-13-77)19-34(25-35)74-47(81)38-10-5-30(22-42(38)50(74)84)54(56(60,61)62,57(63,64)65)29-4-8-36-40(21-29)45(79)72-44(36)78/h4-11,16-25,76-77H,2-3,12-15H2,1H3,(H,72,78,79)
• InChIKey: SWTSKDMHTBBDRG-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 251.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.93
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?

The IUPAC name of 3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate (CID 87157337) is 3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate.

What is the SMILES notation for 3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?

The canonical SMILES for 3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate is Cc1cc(C(=O)OCCCO)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cc(C(=O)OCCCO)cc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)NC9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.

What is the InChIKey of 3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?

The InChIKey is SWTSKDMHTBBDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36F12N4O14/c1-26-16-27(52(86)88-14-2-12-76)18-33(17-26)73-46(80)37-9-6-31(23-41(37)49(73)83)55(58(66,67)68,59(69,70)71)32-7-11-39-43(24-32)51(85)75(48(39)82)35-20-28(53(87)89-15-3-13-77)19-34(25-35)74-47(81)38-10-5-30(22-42(38)50(74)84)54(56(60,61)62,57(63,64)65)29-4-8-36-40(21-29)45(79)72-44(36)78/h4-11,16-25,76-77H,2-3,12-15H2,1H3,(H,72,78,79).

What are the key properties of 3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?

3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate has a molecular weight of 1252.93 g/mol, XLogP of 9.18, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl 3-[5-[2-[2-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate is sourced from PubChem (CID 87157337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).