[4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate

C70H46F6N4O12 — CID 147946427

IUPAC[4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(CC8CO8)cc7)cc5)C6=O)C(F)(F)F)cc4C3=O)c2)cc1
InChIInChI=1S/C70H46F6N4O12/c1-35(2)66(89)92-48-18-8-37(9-19-48)38-27-44(79-61(84)52-24-12-41(31-56(52)64(79)87)67(3,69(71,72)73)39-10-22-50-54(29-39)59(82)77(5)58(50)81)33-45(28-38)80-62(85)53-25-13-42(32-57(53)65(80)88)68(4,70(74,75)76)40-11-23-51-55(30-40)63(86)78(60(51)83)43-14-20-47(21-15-43)91-46-16-6-36(7-17-46)26-49-34-90-49/h6-25,27-33,49H,1,26,34H2,2-5H3
InChIKeyIMTCPHAFJOFXIH-UHFFFAOYSA-N
MW1249.14 g/mol
LogP12.93
Rot. Bonds14

About [4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 147946427) has the molecular formula C70H46F6N4O12 and a molecular weight of 1249.14 g/mol. Its IUPAC name is [4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID147946427
Molecular FormulaC70H46F6N4O12
Molecular Weight1249.14 g/mol
Exact Mass1248.30
IUPAC Name[4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(CC8CO8)cc7)cc5)C6=O)C(F)(F)F)cc4C3=O)c2)cc1
InChIInChI=1S/C70H46F6N4O12/c1-35(2)66(89)92-48-18-8-37(9-19-48)38-27-44(79-61(84)52-24-12-41(31-56(52)64(79)87)67(3,69(71,72)73)39-10-22-50-54(29-39)59(82)77(5)58(50)81)33-45(28-38)80-62(85)53-25-13-42(32-57(53)65(80)88)68(4,70(74,75)76)40-11-23-51-55(30-40)63(86)78(60(51)83)43-14-20-47(21-15-43)91-46-16-6-36(7-17-46)26-49-34-90-49/h6-25,27-33,49H,1,26,34H2,2-5H3
InChIKeyIMTCPHAFJOFXIH-UHFFFAOYSA-N
XLogP12.93
TPSA197.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.14
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 18714643
5-[2-[2-[4-[4-Tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 20679342
2-[4-[5-Tert-butyl-2-[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]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 20679359
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 20727118
2-[4-[4-[2-[4-[4-[1,3-Dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 20806756
2-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 20806757
2-Methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione
CID 22088872
5-[2-[2-[4-[2-Tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 53863872
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 54085175
2-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 56612456
7-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone
CID 56614906
6-Methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 56617366

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate (CID 147946427) is [4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(CC8CO8)cc7)cc5)C6=O)C(F)(F)F)cc4C3=O)c2)cc1.
What is the InChIKey of [4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is IMTCPHAFJOFXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46F6N4O12/c1-35(2)66(89)92-48-18-8-37(9-19-48)38-27-44(79-61(84)52-24-12-41(31-56(52)64(79)87)67(3,69(71,72)73)39-10-22-50-54(29-39)59(82)77(5)58(50)81)33-45(28-38)80-62(85)53-25-13-42(32-57(53)65(80)88)68(4,70(74,75)76)40-11-23-51-55(30-40)63(86)78(60(51)83)43-14-20-47(21-15-43)91-46-16-6-36(7-17-46)26-49-34-90-49/h6-25,27-33,49H,1,26,34H2,2-5H3.
What are the key properties of [4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 1249.14 g/mol, XLogP of 12.93, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 147946427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).