3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate

C71H65F9N4O11 — CID 123951482

IUPAC3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCc1cc(C)c(C(C)(C)C(C)(C)N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(c4cc(C(=O)OCCCO)cc(C(C)(C)C)c4)C5=O)C(F)(F)F)cc3C2=O)c(C)c1N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C71H65F9N4O11/c1-34-26-35(2)53(82-55(87)45-22-18-40(32-49(45)57(82)89)68(70(75,76)77,71(78,79)80)41-19-23-46-51(33-41)60(92)83(58(46)90)64(7,8)9)36(3)52(34)65(10,11)66(12,13)84-59(91)47-21-17-39(31-50(47)61(84)93)67(14,69(72,73)74)38-16-20-44-48(30-38)56(88)81(54(44)86)43-28-37(62(94)95-25-15-24-85)27-42(29-43)63(4,5)6/h16-23,26-33,85H,15,24-25H2,1-14H3
InChIKeyADWGMEVDPCFMCQ-UHFFFAOYSA-N
MW1321.30 g/mol
LogP14.08
Rot. Bonds13

About 3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate

3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 123951482) has the molecular formula C71H65F9N4O11 and a molecular weight of 1321.30 g/mol. Its IUPAC name is 3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Name3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID123951482
Molecular FormulaC71H65F9N4O11
Molecular Weight1321.30 g/mol
Exact Mass1320.45
IUPAC Name3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCc1cc(C)c(C(C)(C)C(C)(C)N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(c4cc(C(=O)OCCCO)cc(C(C)(C)C)c4)C5=O)C(F)(F)F)cc3C2=O)c(C)c1N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C71H65F9N4O11/c1-34-26-35(2)53(82-55(87)45-22-18-40(32-49(45)57(82)89)68(70(75,76)77,71(78,79)80)41-19-23-46-51(33-41)60(92)83(58(46)90)64(7,8)9)36(3)52(34)65(10,11)66(12,13)84-59(91)47-21-17-39(31-50(47)61(84)93)67(14,69(72,73)74)38-16-20-44-48(30-38)56(88)81(54(44)86)43-28-37(62(94)95-25-15-24-85)27-42(29-43)63(4,5)6/h16-23,26-33,85H,15,24-25H2,1-14H3
InChIKeyADWGMEVDPCFMCQ-UHFFFAOYSA-N
XLogP14.08
TPSA196.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.30
LogP ≤ 514.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate with MolForge

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Related Compounds

3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid
CID 144909708
4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate
CID 135264644
3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
CID 118103563
5-[2-[2-(3-acetyl-5-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]isoindole-1,3-dione
CID 59992712
5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2,3,4,6-tetramethylphenyl)isoindole-1,3-dione
CID 122608324
5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione
CID 122551838
[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]benzoyl]oxyphenyl] 4-methylbenzoate
CID 163749300
4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate
CID 163441929
3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid
CID 121474262
2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 139771821
methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate
CID 20782890
2-[4-[[4-(2-aminopropan-2-yl)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione
CID 144632393

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of 3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate (CID 123951482) is 3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for 3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for 3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate is Cc1cc(C)c(C(C)(C)C(C)(C)N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(c4cc(C(=O)OCCCO)cc(C(C)(C)C)c4)C5=O)C(F)(F)F)cc3C2=O)c(C)c1N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.
What is the InChIKey of 3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is ADWGMEVDPCFMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H65F9N4O11/c1-34-26-35(2)53(82-55(87)45-22-18-40(32-49(45)57(82)89)68(70(75,76)77,71(78,79)80)41-19-23-46-51(33-41)60(92)83(58(46)90)64(7,8)9)36(3)52(34)65(10,11)66(12,13)84-59(91)47-21-17-39(31-50(47)61(84)93)67(14,69(72,73)74)38-16-20-44-48(30-38)56(88)81(54(44)86)43-28-37(62(94)95-25-15-24-85)27-42(29-43)63(4,5)6/h16-23,26-33,85H,15,24-25H2,1-14H3.
What are the key properties of 3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate?
3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 1321.30 g/mol, XLogP of 14.08, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 3-tert-butyl-5-[5-[2-[2-[3-[3-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-2,3-dimethylbutan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 123951482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).