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

C39H21F9N2O7 — CID 18730833

IUPAC2-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
SMILESCc1cc(Oc2cc(Oc3cc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)cc(C(F)(F)F)c3)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C39H21F9N2O7/c1-18-7-19(37(40,41)42)10-25(8-18)56-27-12-21(39(46,47)48)13-28(15-27)57-26-11-20(38(43,44)45)9-22(14-26)50-35(53)30-6-4-24(17-32(30)36(50)54)55-23-3-5-29-31(16-23)34(52)49(2)33(29)51/h3-17H,1-2H3
InChIKeyFCUQNSBDUIRCST-UHFFFAOYSA-N
MW800.59 g/mol
LogP10.45
Rot. Bonds7

About 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

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 (PubChem CID 18730833) has the molecular formula C39H21F9N2O7 and a molecular weight of 800.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID18730833
Molecular FormulaC39H21F9N2O7
Molecular Weight800.59 g/mol
Exact Mass800.12
IUPAC Name2-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
SMILESCc1cc(Oc2cc(Oc3cc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)cc(C(F)(F)F)c3)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C39H21F9N2O7/c1-18-7-19(37(40,41)42)10-25(8-18)56-27-12-21(39(46,47)48)13-28(15-27)57-26-11-20(38(43,44)45)9-22(14-26)50-35(53)30-6-4-24(17-32(30)36(50)54)55-23-3-5-29-31(16-23)34(52)49(2)33(29)51/h3-17H,1-2H3
InChIKeyFCUQNSBDUIRCST-UHFFFAOYSA-N
XLogP10.45
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.59
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Mettl3-IN-9
CID 1149106
5,5'-[benzene-1,3-diylbis(oxy)]bis[2-(2-hydroxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 3108267
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
4-Fluoro-2-[4-[3-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione
CID 18957316
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 20663740
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 20667350
5-[2-[2-Diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
CID 20750500
5-[2-[2-[3-[2-Diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 20750501
5-[2-[2-[3-[2-Diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 20750506
5-[2-[2-[4-[2-Diphenylphosphoryl-5-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 21056243
2-Methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione
CID 22088872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Oc2cc(Oc3cc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)cc(C(F)(F)F)c3)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is FCUQNSBDUIRCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21F9N2O7/c1-18-7-19(37(40,41)42)10-25(8-18)56-27-12-21(39(46,47)48)13-28(15-27)57-26-11-20(38(43,44)45)9-22(14-26)50-35(53)30-6-4-24(17-32(30)36(50)54)55-23-3-5-29-31(16-23)34(52)49(2)33(29)51/h3-17H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 800.59 g/mol, XLogP of 10.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18730833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).