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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate

C58H34F12N4O14 — CID 88548500

IUPAC3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESO=C(OCCCO)c1cccc(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
InChIInChI=1S/C58H34F12N4O14/c59-55(60,61)53(56(62,63)64,28-6-10-35-39(21-28)44(78)71-43(35)77)29-8-12-37-41(23-29)49(83)73(46(37)80)33-19-27(52(86)88-17-3-15-76)20-34(25-33)74-47(81)38-13-9-31(24-42(38)50(74)84)54(57(65,66)67,58(68,69)70)30-7-11-36-40(22-30)48(82)72(45(36)79)32-5-1-4-26(18-32)51(85)87-16-2-14-75/h1,4-13,18-25,75-76H,2-3,14-17H2,(H,71,77,78)
InChIKeyGJHQSGOFOOTLKY-UHFFFAOYSA-N
MW1238.90 g/mol
LogP8.87
Rot. Bonds15

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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 88548500) 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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Name3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID88548500
Molecular FormulaC58H34F12N4O14
Molecular Weight1238.90 g/mol
Exact Mass1238.19
IUPAC Name3-hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESO=C(OCCCO)c1cccc(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
InChIInChI=1S/C58H34F12N4O14/c59-55(60,61)53(56(62,63)64,28-6-10-35-39(21-28)44(78)71-43(35)77)29-8-12-37-41(23-29)49(83)73(46(37)80)33-19-27(52(86)88-17-3-15-76)20-34(25-33)74-47(81)38-13-9-31(24-42(38)50(74)84)54(57(65,66)67,58(68,69)70)30-7-11-36-40(22-30)48(82)72(45(36)79)32-5-1-4-26(18-32)51(85)87-16-2-14-75/h1,4-13,18-25,75-76H,2-3,14-17H2,(H,71,77,78)
InChIKeyGJHQSGOFOOTLKY-UHFFFAOYSA-N
XLogP8.87
TPSA251.37 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.90
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate with MolForge

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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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate (CID 88548500) 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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate is O=C(OCCCO)c1cccc(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-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is GJHQSGOFOOTLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34F12N4O14/c59-55(60,61)53(56(62,63)64,28-6-10-35-39(21-28)44(78)71-43(35)77)29-8-12-37-41(23-29)49(83)73(46(37)80)33-19-27(52(86)88-17-3-15-76)20-34(25-33)74-47(81)38-13-9-31(24-42(38)50(74)84)54(57(65,66)67,58(68,69)70)30-7-11-36-40(22-30)48(82)72(45(36)79)32-5-1-4-26(18-32)51(85)87-16-2-14-75/h1,4-13,18-25,75-76H,2-3,14-17H2,(H,71,77,78).
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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 1238.90 g/mol, XLogP of 8.87, 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-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(3-hydroxypropoxycarbonyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 88548500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).