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

C39H24F6N2O6 — CID 54085175

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)cc2)cc1
InChIInChI=1S/C39H24F6N2O6/c1-21-3-9-25(10-4-21)52-27-13-15-28(16-14-27)53-26-11-7-24(8-12-26)47-35(50)30-18-6-23(20-32(30)36(47)51)37(38(40,41)42,39(43,44)45)22-5-17-29-31(19-22)34(49)46(2)33(29)48/h3-20H,1-2H3
InChIKeyMPYMQIQZDBYXLH-UHFFFAOYSA-N
MW730.62 g/mol
LogP9.02
Rot. Bonds7

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

5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 54085175) has the molecular formula C39H24F6N2O6 and a molecular weight of 730.62 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID54085175
Molecular FormulaC39H24F6N2O6
Molecular Weight730.62 g/mol
Exact Mass730.15
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)cc2)cc1
InChIInChI=1S/C39H24F6N2O6/c1-21-3-9-25(10-4-21)52-27-13-15-28(16-14-27)53-26-11-7-24(8-12-26)47-35(50)30-18-6-23(20-32(30)36(47)51)37(38(40,41)42,39(43,44)45)22-5-17-29-31(19-22)34(49)46(2)33(29)48/h3-20H,1-2H3
InChIKeyMPYMQIQZDBYXLH-UHFFFAOYSA-N
XLogP9.02
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.62
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-(4-Methoxyphenyl)-5-[2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 1514074
carbonylbis[(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)-4,1-phenylene] diacetate
CID 1369004
N,N'-(Oxydi-p-phenylene)diphthalimide
CID 20397309
5,5'-(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)bis[2-(4-phenoxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 45926778
N,N'-Bis[4-(4-aminophenoxy)phenyl]pyromellitic diimide
CID 572520
4,4'-Bis(4-fluorophthalimido) diphenyl ether
CID 85606034
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
2,6-Bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731134
6-Methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 22943204
4-(15-Methyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl benzoate (non-preferred name)
CID 2905826
N-[4-(4-methoxyphenoxy)phenyl]-2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 4530611
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

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 54085175) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(Oc2ccc(Oc3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)cc2)cc1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is MPYMQIQZDBYXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F6N2O6/c1-21-3-9-25(10-4-21)52-27-13-15-28(16-14-27)53-26-11-7-24(8-12-26)47-35(50)30-18-6-23(20-32(30)36(47)51)37(38(40,41)42,39(43,44)45)22-5-17-29-31(19-22)34(49)46(2)33(29)48/h3-20H,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 730.62 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 54085175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).