3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[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]benzoate

C58H34F12N4O14 — CID 87157324

About 3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[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]benzoate

3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[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]benzoate (PubChem CID 87157324) has the molecular formula C58H34F12N4O14 and a molecular weight of 1238.90 g/mol. Its IUPAC name is 3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[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]benzoate.

Molecular Properties

• Compound Name: 3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[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]benzoate
• PubChem CID: 87157324
• Molecular Formula: C58H34F12N4O14
• Molecular Weight: 1238.90 g/mol
• Exact Mass: 1238.19
• IUPAC Name: 3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[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]benzoate
• SMILES: O=C(OCCCO)c1cc(-c2cc(C(=O)OCCCO)cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)NC6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)NC5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
• InChI: InChI=1S/C58H34F12N4O14/c59-55(60,61)53(56(62,63)64,29-3-7-35-39(21-29)45(79)71-43(35)77)31-5-9-37-41(23-31)49(83)73(47(37)81)33-17-25(15-27(19-33)51(85)87-13-1-11-75)26-16-28(52(86)88-14-2-12-76)20-34(18-26)74-48(82)38-10-6-32(24-42(38)50(74)84)54(57(65,66)67,58(68,69)70)30-4-8-36-40(22-30)46(80)72-44(36)78/h3-10,15-24,75-76H,1-2,11-14H2,(H,71,77,79)(H,72,78,80)
• InChIKey: SOHUMZJVKPTFKQ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 260.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.90
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
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-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[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]benzoate?

The IUPAC name of 3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[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]benzoate (CID 87157324) is 3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[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]benzoate.

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

The canonical SMILES for 3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[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]benzoate is O=C(OCCCO)c1cc(-c2cc(C(=O)OCCCO)cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)NC6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)NC5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.

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

The InChIKey is SOHUMZJVKPTFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34F12N4O14/c59-55(60,61)53(56(62,63)64,29-3-7-35-39(21-29)45(79)71-43(35)77)31-5-9-37-41(23-31)49(83)73(47(37)81)33-17-25(15-27(19-33)51(85)87-13-1-11-75)26-16-28(52(86)88-14-2-12-76)20-34(18-26)74-48(82)38-10-6-32(24-42(38)50(74)84)54(57(65,66)67,58(68,69)70)30-4-8-36-40(22-30)46(80)72-44(36)78/h3-10,15-24,75-76H,1-2,11-14H2,(H,71,77,79)(H,72,78,80).

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

3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[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]benzoate has a molecular weight of 1238.90 g/mol, XLogP of 8.62, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[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]benzoate is sourced from PubChem (CID 87157324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).