5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene

C46H32F6N2O7 — CID 158776332

IUPAC5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene
SMILESCN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)NC4=O)cc2C1=O.Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H22F6O2.C17H10N2O5/c1-19-3-11-23(12-4-19)36-25-15-7-21(8-16-25)27(28(30,31)32,29(33,34)35)22-9-17-26(18-10-22)37-24-13-5-20(2)6-14-24;1-19-16(22)11-5-3-9(7-13(11)17(19)23)24-8-2-4-10-12(6-8)15(21)18-14(10)20/h3-18H,1-2H3;2-7H,1H3,(H,18,20,21)
InChIKeyIQNBDBVVFGLMEE-UHFFFAOYSA-N
MW838.76 g/mol
LogP10.89
Rot. Bonds8

About 5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene

5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene (PubChem CID 158776332) has the molecular formula C46H32F6N2O7 and a molecular weight of 838.76 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene
PubChem CID158776332
Molecular FormulaC46H32F6N2O7
Molecular Weight838.76 g/mol
Exact Mass838.21
IUPAC Name5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene
SMILESCN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)NC4=O)cc2C1=O.Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H22F6O2.C17H10N2O5/c1-19-3-11-23(12-4-19)36-25-15-7-21(8-16-25)27(28(30,31)32,29(33,34)35)22-9-17-26(18-10-22)37-24-13-5-20(2)6-14-24;1-19-16(22)11-5-3-9(7-13(11)17(19)23)24-8-2-4-10-12(6-8)15(21)18-14(10)20/h3-18H,1-2H3;2-7H,1H3,(H,18,20,21)
InChIKeyIQNBDBVVFGLMEE-UHFFFAOYSA-N
XLogP10.89
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.76
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene?
The IUPAC name of 5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene (CID 158776332) is 5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene.
What is the SMILES notation for 5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene?
The canonical SMILES for 5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene is CN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)NC4=O)cc2C1=O.Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene?
The InChIKey is IQNBDBVVFGLMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O2.C17H10N2O5/c1-19-3-11-23(12-4-19)36-25-15-7-21(8-16-25)27(28(30,31)32,29(33,34)35)22-9-17-26(18-10-22)37-24-13-5-20(2)6-14-24;1-19-16(22)11-5-3-9(7-13(11)17(19)23)24-8-2-4-10-12(6-8)15(21)18-14(10)20/h3-18H,1-2H3;2-7H,1H3,(H,18,20,21).
What are the key properties of 5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene?
5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene has a molecular weight of 838.76 g/mol, XLogP of 10.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-5-yl)oxy-2-methylisoindole-1,3-dione;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene is sourced from PubChem (CID 158776332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).