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

C43H32F6N2O6 — CID 20679342

IUPAC5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Oc2cc(C(C)(C)C)ccc2Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1
InChIInChI=1S/C43H32F6N2O6/c1-23-6-13-28(14-7-23)57-35-22-24(40(2,3)4)10-19-34(35)56-29-15-11-27(12-16-29)51-38(54)31-18-9-26(21-33(31)39(51)55)41(42(44,45)46,43(47,48)49)25-8-17-30-32(20-25)37(53)50(5)36(30)52/h6-22H,1-5H3
InChIKeyNMZUOCGHINELGA-UHFFFAOYSA-N
MW786.73 g/mol
LogP10.31
Rot. Bonds7

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

5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 20679342) has the molecular formula C43H32F6N2O6 and a molecular weight of 786.73 g/mol. Its IUPAC name is 5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID20679342
Molecular FormulaC43H32F6N2O6
Molecular Weight786.73 g/mol
Exact Mass786.22
IUPAC Name5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Oc2cc(C(C)(C)C)ccc2Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1
InChIInChI=1S/C43H32F6N2O6/c1-23-6-13-28(14-7-23)57-35-22-24(40(2,3)4)10-19-34(35)56-29-15-11-27(12-16-29)51-38(54)31-18-9-26(21-33(31)39(51)55)41(42(44,45)46,43(47,48)49)25-8-17-30-32(20-25)37(53)50(5)36(30)52/h6-22H,1-5H3
InChIKeyNMZUOCGHINELGA-UHFFFAOYSA-N
XLogP10.31
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.73
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5,5'-(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)bis[2-(4-phenoxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 45926778
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
6-Methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 22943204
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
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-[4-(4-Aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 19914845
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
2-[4-[5-Tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 20679359
2-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione
CID 20685052
2-[4-[4-(2,5-Dioxopyrrol-1-yl)-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-5-[2-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 20695329

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione (CID 20679342) is 5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(Oc2cc(C(C)(C)C)ccc2Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1.
What is the InChIKey of 5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is NMZUOCGHINELGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F6N2O6/c1-23-6-13-28(14-7-23)57-35-22-24(40(2,3)4)10-19-34(35)56-29-15-11-27(12-16-29)51-38(54)31-18-9-26(21-33(31)39(51)55)41(42(44,45)46,43(47,48)49)25-8-17-30-32(20-25)37(53)50(5)36(30)52/h6-22H,1-5H3.
What are the key properties of 5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 786.73 g/mol, XLogP of 10.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20679342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).