4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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

C64H38F12N4O12 — CID 160617342

IUPAC4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1.Nc1ccc(Oc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C33H20F6N2O5.C19H6F6O6.C12H12N2O/c1-17-3-9-21(10-4-17)46-22-11-7-20(8-12-22)41-29(44)24-14-6-19(16-26(24)30(41)45)31(32(34,35)36,33(37,38)39)18-5-13-23-25(15-18)28(43)40(2)27(23)42;20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h3-16H,1-2H3;1-6H;1-8H,13-14H2
InChIKeyRGGMXYLZZFMLRI-UHFFFAOYSA-N
MW1283.00 g/mol
LogP13.59
Rot. Bonds9

About 4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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

4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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 (PubChem CID 160617342) has the molecular formula C64H38F12N4O12 and a molecular weight of 1283.00 g/mol. Its IUPAC name is 4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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.

Molecular Properties

Compound Name4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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
PubChem CID160617342
Molecular FormulaC64H38F12N4O12
Molecular Weight1283.00 g/mol
Exact Mass1282.23
IUPAC Name4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1.Nc1ccc(Oc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C33H20F6N2O5.C19H6F6O6.C12H12N2O/c1-17-3-9-21(10-4-17)46-22-11-7-20(8-12-22)41-29(44)24-14-6-19(16-26(24)30(41)45)31(32(34,35)36,33(37,38)39)18-5-13-23-25(15-18)28(43)40(2)27(23)42;20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h3-16H,1-2H3;1-6H;1-8H,13-14H2
InChIKeyRGGMXYLZZFMLRI-UHFFFAOYSA-N
XLogP13.59
TPSA232.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.00
LogP ≤ 513.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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 with MolForge

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Related Compounds

4-[4-[2-[4-(4-Aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 19891759
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
5,5'-Carbonyldi(2-benzofuran-1,3-dione)--4,4'-[(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)bis(4,1-phenyleneoxy)]dianiline (1/1)
CID 44150287
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-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 20667350
4-[2-[4-Carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
CID 20667884
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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?
The IUPAC name of 4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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 160617342) is 4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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.
What is the SMILES notation for 4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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?
The canonical SMILES for 4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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 is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1.Nc1ccc(Oc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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?
The InChIKey is RGGMXYLZZFMLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F6N2O5.C19H6F6O6.C12H12N2O/c1-17-3-9-21(10-4-17)46-22-11-7-20(8-12-22)41-29(44)24-14-6-19(16-26(24)30(41)45)31(32(34,35)36,33(37,38)39)18-5-13-23-25(15-18)28(43)40(2)27(23)42;20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h3-16H,1-2H3;1-6H;1-8H,13-14H2.
What are the key properties of 4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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?
4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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 has a molecular weight of 1283.00 g/mol, XLogP of 13.59, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;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 is sourced from PubChem (CID 160617342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).