2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione

C47H28F10N2O6 — CID 58462770

IUPAC2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)c6ccc(C(F)(c7ccc8c(c7)C(=O)N(C)C8=O)C(F)(F)F)cc6C5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C47H28F10N2O6/c1-25-3-13-31(14-4-25)64-32-15-5-26(6-16-32)43(45(49,50)51,46(52,53)54)27-7-17-33(18-8-27)65-34-19-11-30(12-20-34)59-41(62)36-22-10-29(24-38(36)42(59)63)44(48,47(55,56)57)28-9-21-35-37(23-28)40(61)58(2)39(35)60/h3-24H,1-2H3
InChIKeyMWLBXWZIHYHHJT-UHFFFAOYSA-N
MW906.73 g/mol
LogP11.79
Rot. Bonds9

About 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione

2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 58462770) has the molecular formula C47H28F10N2O6 and a molecular weight of 906.73 g/mol. Its IUPAC name is 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID58462770
Molecular FormulaC47H28F10N2O6
Molecular Weight906.73 g/mol
Exact Mass906.18
IUPAC Name2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)c6ccc(C(F)(c7ccc8c(c7)C(=O)N(C)C8=O)C(F)(F)F)cc6C5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C47H28F10N2O6/c1-25-3-13-31(14-4-25)64-32-15-5-26(6-16-32)43(45(49,50)51,46(52,53)54)27-7-17-33(18-8-27)65-34-19-11-30(12-20-34)59-41(62)36-22-10-29(24-38(36)42(59)63)44(48,47(55,56)57)28-9-21-35-37(23-28)40(61)58(2)39(35)60/h3-24H,1-2H3
InChIKeyMWLBXWZIHYHHJT-UHFFFAOYSA-N
XLogP11.79
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.73
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione (CID 58462770) is 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)c6ccc(C(F)(c7ccc8c(c7)C(=O)N(C)C8=O)C(F)(F)F)cc6C5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is MWLBXWZIHYHHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28F10N2O6/c1-25-3-13-31(14-4-25)64-32-15-5-26(6-16-32)43(45(49,50)51,46(52,53)54)27-7-17-33(18-8-27)65-34-19-11-30(12-20-34)59-41(62)36-22-10-29(24-38(36)42(59)63)44(48,47(55,56)57)28-9-21-35-37(23-28)40(61)58(2)39(35)60/h3-24H,1-2H3.
What are the key properties of 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione?
2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 906.73 g/mol, XLogP of 11.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 58462770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).