[4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate

C56H30F12N4O10 — CID 146440483

IUPAC[4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-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(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc1
InChIInChI=1S/C56H30F12N4O10/c1-24(2)50(81)82-33-11-5-25(6-12-33)26-17-31(71-46(77)36-15-9-29(21-40(36)48(71)79)51(53(57,58)59,54(60,61)62)27-7-13-34-38(19-27)44(75)69(3)42(34)73)23-32(18-26)72-47(78)37-16-10-30(22-41(37)49(72)80)52(55(63,64)65,56(66,67)68)28-8-14-35-39(20-28)45(76)70(4)43(35)74/h5-23H,1H2,2-4H3
InChIKeyCLFJKGOLRKVDKD-UHFFFAOYSA-N
MW1146.85 g/mol
LogP10.71
Rot. Bonds9

About [4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 146440483) has the molecular formula C56H30F12N4O10 and a molecular weight of 1146.85 g/mol. Its IUPAC name is [4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-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-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID146440483
Molecular FormulaC56H30F12N4O10
Molecular Weight1146.85 g/mol
Exact Mass1146.18
IUPAC Name[4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-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(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc1
InChIInChI=1S/C56H30F12N4O10/c1-24(2)50(81)82-33-11-5-25(6-12-33)26-17-31(71-46(77)36-15-9-29(21-40(36)48(71)79)51(53(57,58)59,54(60,61)62)27-7-13-34-38(19-27)44(75)69(3)42(34)73)23-32(18-26)72-47(78)37-16-10-30(22-41(37)49(72)80)52(55(63,64)65,56(66,67)68)28-8-14-35-39(20-28)45(76)70(4)43(35)74/h5-23H,1H2,2-4H3
InChIKeyCLFJKGOLRKVDKD-UHFFFAOYSA-N
XLogP10.71
TPSA175.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.85
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze [4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-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-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate (CID 146440483) is [4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-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-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-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-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-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(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc1.
What is the InChIKey of [4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is CLFJKGOLRKVDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30F12N4O10/c1-24(2)50(81)82-33-11-5-25(6-12-33)26-17-31(71-46(77)36-15-9-29(21-40(36)48(71)79)51(53(57,58)59,54(60,61)62)27-7-13-34-38(19-27)44(75)69(3)42(34)73)23-32(18-26)72-47(78)37-16-10-30(22-41(37)49(72)80)52(55(63,64)65,56(66,67)68)28-8-14-35-39(20-28)45(76)70(4)43(35)74/h5-23H,1H2,2-4H3.
What are the key properties of [4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 1146.85 g/mol, XLogP of 10.71, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146440483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).