3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid

C62H33F15N4O12 — CID 122551833

About 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid

3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid (PubChem CID 122551833) has the molecular formula C62H33F15N4O12 and a molecular weight of 1310.93 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
• PubChem CID: 122551833
• Molecular Formula: C62H33F15N4O12
• Molecular Weight: 1310.93 g/mol
• Exact Mass: 1310.19
• IUPAC Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cc(C(C)(c6ccc(O)c(N7C(=O)c8ccc(C(c9ccc%10c(c9)C(=O)N(C)C%10=O)(C(F)(F)F)C(F)(F)F)cc8C7=O)c6)C(F)(F)F)ccc4O)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
• InChI: InChI=1S/C62H33F15N4O12/c1-25-16-26(54(92)93)18-33(17-25)79-48(86)35-11-5-30(20-39(35)51(79)89)57(61(72,73)74,62(75,76)77)32-7-13-37-41(22-32)53(91)81(50(37)88)43-24-28(9-15-45(43)83)55(2,58(63,64)65)27-8-14-44(82)42(23-27)80-49(87)36-12-6-31(21-40(36)52(80)90)56(59(66,67)68,60(69,70)71)29-4-10-34-38(19-29)47(85)78(3)46(34)84/h4-24,82-83H,1-3H3,(H,92,93)
• InChIKey: PXPIHHVXPRCKGI-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 227.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.93
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	3
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-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?

The IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid (CID 122551833) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid.

What is the SMILES notation for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?

The canonical SMILES for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cc(C(C)(c6ccc(O)c(N7C(=O)c8ccc(C(c9ccc%10c(c9)C(=O)N(C)C%10=O)(C(F)(F)F)C(F)(F)F)cc8C7=O)c6)C(F)(F)F)ccc4O)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.

What is the InChIKey of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?

The InChIKey is PXPIHHVXPRCKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H33F15N4O12/c1-25-16-26(54(92)93)18-33(17-25)79-48(86)35-11-5-30(20-39(35)51(79)89)57(61(72,73)74,62(75,76)77)32-7-13-37-41(22-32)53(91)81(50(37)88)43-24-28(9-15-45(43)83)55(2,58(63,64)65)27-8-14-44(82)42(23-27)80-49(87)36-12-6-31(21-40(36)52(80)90)56(59(66,67)68,60(69,70)71)29-4-10-34-38(19-29)47(85)78(3)46(34)84/h4-24,82-83H,1-3H3,(H,92,93).

What are the key properties of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?

3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid has a molecular weight of 1310.93 g/mol, XLogP of 12.42, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxyphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid is sourced from PubChem (CID 122551833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).