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

C70H40F12N4O12 — CID 146440484

IUPAC[4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(CC8CO8)cc7)cc5)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc1
InChIInChI=1S/C70H40F12N4O12/c1-33(2)64(95)98-46-16-6-35(7-17-46)36-25-42(85-59(90)50-22-10-39(29-54(50)62(85)93)65(67(71,72)73,68(74,75)76)37-8-20-48-52(27-37)57(88)83(3)56(48)87)31-43(26-36)86-60(91)51-23-11-40(30-55(51)63(86)94)66(69(77,78)79,70(80,81)82)38-9-21-49-53(28-38)61(92)84(58(49)89)41-12-18-45(19-13-41)97-44-14-4-34(5-15-44)24-47-32-96-47/h4-23,25-31,47H,1,24,32H2,2-3H3
InChIKeyKOIMJOQXHGRFOV-UHFFFAOYSA-N
MW1357.08 g/mol
LogP14.02
Rot. Bonds14

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

[4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 146440484) has the molecular formula C70H40F12N4O12 and a molecular weight of 1357.08 g/mol. Its IUPAC name is [4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID146440484
Molecular FormulaC70H40F12N4O12
Molecular Weight1357.08 g/mol
Exact Mass1356.25
IUPAC Name[4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(CC8CO8)cc7)cc5)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc1
InChIInChI=1S/C70H40F12N4O12/c1-33(2)64(95)98-46-16-6-35(7-17-46)36-25-42(85-59(90)50-22-10-39(29-54(50)62(85)93)65(67(71,72)73,68(74,75)76)37-8-20-48-52(27-37)57(88)83(3)56(48)87)31-43(26-36)86-60(91)51-23-11-40(30-55(51)63(86)94)66(69(77,78)79,70(80,81)82)38-9-21-49-53(28-38)61(92)84(58(49)89)41-12-18-45(19-13-41)97-44-14-4-34(5-15-44)24-47-32-96-47/h4-23,25-31,47H,1,24,32H2,2-3H3
InChIKeyKOIMJOQXHGRFOV-UHFFFAOYSA-N
XLogP14.02
TPSA197.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.08
LogP ≤ 514.02
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-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate (CID 146440484) is [4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5ccc(Oc7ccc(CC8CO8)cc7)cc5)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc1.
What is the InChIKey of [4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is KOIMJOQXHGRFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40F12N4O12/c1-33(2)64(95)98-46-16-6-35(7-17-46)36-25-42(85-59(90)50-22-10-39(29-54(50)62(85)93)65(67(71,72)73,68(74,75)76)37-8-20-48-52(27-37)57(88)83(3)56(48)87)31-43(26-36)86-60(91)51-23-11-40(30-55(51)63(86)94)66(69(77,78)79,70(80,81)82)38-9-21-49-53(28-38)61(92)84(58(49)89)41-12-18-45(19-13-41)97-44-14-4-34(5-15-44)24-47-32-96-47/h4-23,25-31,47H,1,24,32H2,2-3H3.
What are the key properties of [4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 1357.08 g/mol, XLogP of 14.02, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[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]-5-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(oxiran-2-ylmethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146440484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).