4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate

C91H54F18N6O17 — CID 122551832

About 4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate

4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate (PubChem CID 122551832) has the molecular formula C91H54F18N6O17 and a molecular weight of 1845.42 g/mol. Its IUPAC name is 4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate.

Molecular Properties

• Compound Name: 4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
• PubChem CID: 122551832
• Molecular Formula: C91H54F18N6O17
• Molecular Weight: 1845.42 g/mol
• Exact Mass: 1844.33
• IUPAC Name: 4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
• SMILES: Cc1cc(C(=O)OCCCCO)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4c(C)cc(C)c(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(c8ccc(-c%10ccc(N%11C(=O)c%12ccc(C(c%13ccc%14c(c%13)C(=O)N(C)C%14=O)(C(F)(F)F)C(F)(F)F)cc%12C%11=O)c(O)c%10)cc8O)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)c4C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
• InChI: InChI=1S/C91H54F18N6O17/c1-38-26-44(82(131)132-25-7-6-24-116)29-51(27-38)111-72(121)53-17-11-46(33-59(53)77(111)126)84(88(98,99)100,89(101,102)103)49-14-20-56-62(36-49)80(129)114(75(56)124)68-39(2)28-40(3)69(41(68)4)115-76(125)57-21-15-50(37-63(57)81(115)130)85(90(104,105)106,91(107,108)109)48-13-19-55-61(35-48)79(128)113(74(55)123)65-23-9-43(31-67(65)118)42-8-22-64(66(117)30-42)112-73(122)54-18-12-47(34-60(54)78(112)127)83(86(92,93)94,87(95,96)97)45-10-16-52-58(32-45)71(120)110(5)70(52)119/h8-23,26-37,116-118H,6-7,24-25H2,1-5H3
• InChIKey: UBZPRFVKPYBGRL-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 311.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.42
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?

The IUPAC name of 4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate (CID 122551832) is 4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate.

What is the SMILES notation for 4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?

The canonical SMILES for 4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate is Cc1cc(C(=O)OCCCCO)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4c(C)cc(C)c(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(c8ccc(-c%10ccc(N%11C(=O)c%12ccc(C(c%13ccc%14c(c%13)C(=O)N(C)C%14=O)(C(F)(F)F)C(F)(F)F)cc%12C%11=O)c(O)c%10)cc8O)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)c4C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.

What is the InChIKey of 4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?

The InChIKey is UBZPRFVKPYBGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H54F18N6O17/c1-38-26-44(82(131)132-25-7-6-24-116)29-51(27-38)111-72(121)53-17-11-46(33-59(53)77(111)126)84(88(98,99)100,89(101,102)103)49-14-20-56-62(36-49)80(129)114(75(56)124)68-39(2)28-40(3)69(41(68)4)115-76(125)57-21-15-50(37-63(57)81(115)130)85(90(104,105)106,91(107,108)109)48-13-19-55-61(35-48)79(128)113(74(55)123)65-23-9-43(31-67(65)118)42-8-22-64(66(117)30-42)112-73(122)54-18-12-47(34-60(54)78(112)127)83(86(92,93)94,87(95,96)97)45-10-16-52-58(32-45)71(120)110(5)70(52)119/h8-23,26-37,116-118H,6-7,24-25H2,1-5H3.

What are the key properties of 4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?

4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate has a molecular weight of 1845.42 g/mol, XLogP of 17.39, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxybutyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate is sourced from PubChem (CID 122551832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).