5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione

C55H40F6N2O8 — CID 54491908

IUPAC5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccc(C(c7ccc(Oc8ccc9c(c8)C(=O)N(C)C9=O)cc7)(C(F)(F)F)C(F)(F)F)cc6)cc5C4=O)cc3)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C55H40F6N2O8/c1-31-6-14-35(15-7-31)70-41-24-27-47(46(30-41)52(2,3)4)71-38-20-12-34(13-21-38)63-50(66)43-26-23-40(29-45(43)51(63)67)69-37-18-10-33(11-19-37)53(54(56,57)58,55(59,60)61)32-8-16-36(17-9-32)68-39-22-25-42-44(28-39)49(65)62(5)48(42)64/h6-30H,1-5H3
InChIKeyXWIBLKGMXJQPNF-UHFFFAOYSA-N
MW970.92 g/mol
LogP13.90
Rot. Bonds11

About 5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione

5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione (PubChem CID 54491908) has the molecular formula C55H40F6N2O8 and a molecular weight of 970.92 g/mol. Its IUPAC name is 5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
PubChem CID54491908
Molecular FormulaC55H40F6N2O8
Molecular Weight970.92 g/mol
Exact Mass970.27
IUPAC Name5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccc(C(c7ccc(Oc8ccc9c(c8)C(=O)N(C)C9=O)cc7)(C(F)(F)F)C(F)(F)F)cc6)cc5C4=O)cc3)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C55H40F6N2O8/c1-31-6-14-35(15-7-31)70-41-24-27-47(46(30-41)52(2,3)4)71-38-20-12-34(13-21-38)63-50(66)43-26-23-40(29-45(43)51(63)67)69-37-18-10-33(11-19-37)53(54(56,57)58,55(59,60)61)32-8-16-36(17-9-32)68-39-22-25-42-44(28-39)49(65)62(5)48(42)64/h6-30H,1-5H3
InChIKeyXWIBLKGMXJQPNF-UHFFFAOYSA-N
XLogP13.90
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.92
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione with MolForge

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Related Compounds

bis-N-(4-hydroxyphenyl)-4,4'-oxydiphthalimide
CID 11785175
5,5'-(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)bis[2-(4-phenoxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 45926778
1-benzyl-3-[(Z)-(1-benzyl-5-methoxy-2-oxoindol-3-ylidene)-fluoromethyl]-5-methoxy-3-(trifluoromethyl)indol-2-one
CID 134854091
2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane
CID 139055727
2-(4-{4-[1-{4-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenoxy]phenyl}-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phenoxy}phenyl)-1H-isoindole-1,3(2H)-dione
CID 9540274
1-[(2,4-Dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11592554
4,5,7-Trifluoro-2-methyl-6-[2,3,5,6-tetrafluoro-4-[4,6,7-trifluoro-1,3-dioxo-2-(2,3,4,6-tetrafluoro-5-methylphenyl)isoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
CID 18710859
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
2-Methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 18730833
2-Methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 18730834
2-Methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 18730835
5-[2-Fluoro-4-[2-[3-fluoro-4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
CID 18961412

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione (CID 54491908) is 5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione is Cc1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(Oc6ccc(C(c7ccc(Oc8ccc9c(c8)C(=O)N(C)C9=O)cc7)(C(F)(F)F)C(F)(F)F)cc6)cc5C4=O)cc3)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?
The InChIKey is XWIBLKGMXJQPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40F6N2O8/c1-31-6-14-35(15-7-31)70-41-24-27-47(46(30-41)52(2,3)4)71-38-20-12-34(13-21-38)63-50(66)43-26-23-40(29-45(43)51(63)67)69-37-18-10-33(11-19-37)53(54(56,57)58,55(59,60)61)32-8-16-36(17-9-32)68-39-22-25-42-44(28-39)49(65)62(5)48(42)64/h6-30H,1-5H3.
What are the key properties of 5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?
5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione has a molecular weight of 970.92 g/mol, XLogP of 13.90, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[2-[4-[2-tert-butyl-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 54491908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).