Acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole

C₁₀₇H₈₂F₁₈N₆O₁₈ — CID 158627394

About Acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole

Acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole (PubChem CID 158627394) has the molecular formula C₁₀₇H₈₂F₁₈N₆O₁₈ and a molecular weight of 2081.82 g/mol. Its IUPAC name is acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: Acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole
• PubChem CID: 158627394
• Molecular Formula: C₁₀₇H₈₂F₁₈N₆O₁₈
• Molecular Weight: 2081.82 g/mol
• Exact Mass: 2080.54
• IUPAC Name: acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole
• SMILES: CC.CC.CC(=O)O.CC(=O)Oc1cc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OC(C)=O)c2)ccc1C.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(O)c2)cc1O.Cc1nc2cc(-c3ccc4nc(C)oc4c3)ccc2o1.FC(F)(F)C(c1ccccc1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C37H24F6N2O8.C33H20F6N2O6.C16H12N2O2.C15H10F6.C2H4O2.2C2H6/c1-17-5-6-20(13-29(17)52-18(2)46)21-7-12-28(30(14-21)53-19(3)47)45-33(50)25-11-9-23(16-27(25)34(45)51)35(36(38,39)40,37(41,42)43)22-8-10-24-26(15-22)32(49)44(4)31(24)48;1-15-3-4-16(11-25(15)42)17-5-10-24(26(43)12-17)41-29(46)21-9-7-19(14-23(21)30(41)47)31(32(34,35)36,33(37,38)39)18-6-8-20-22(13-18)28(45)40(2)27(20)44;1-9-17-13-5-3-12(8-16(13)20-9)11-4-6-15-14(7-11)18-10(2)19-15;16-14(17,18)13(15(19,20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2(3)4;2*1-2/h5-16H,1-4H3;3-14,42-43H,1-2H3;3-8H,1-2H3;1-10H;1H3,(H,3,4);2*1-2H3
• InChIKey: DURFYPVQPUJHHO-UHFFFAOYSA-N
• XLogP: 24.95
• TPSA: 331.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2081.82
LogP ≤ 5	24.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole?

The IUPAC name of Acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole (CID 158627394) is acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole.

What is the SMILES notation for Acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole?

The canonical SMILES for Acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole is CC.CC.CC(=O)O.CC(=O)Oc1cc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OC(C)=O)c2)ccc1C.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(O)c2)cc1O.Cc1nc2cc(-c3ccc4nc(C)oc4c3)ccc2o1.FC(F)(F)C(c1ccccc1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of Acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole?

The InChIKey is DURFYPVQPUJHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F6N2O8.C33H20F6N2O6.C16H12N2O2.C15H10F6.C2H4O2.2C2H6/c1-17-5-6-20(13-29(17)52-18(2)46)21-7-12-28(30(14-21)53-19(3)47)45-33(50)25-11-9-23(16-27(25)34(45)51)35(36(38,39)40,37(41,42)43)22-8-10-24-26(15-22)32(49)44(4)31(24)48;1-15-3-4-16(11-25(15)42)17-5-10-24(26(43)12-17)41-29(46)21-9-7-19(14-23(21)30(41)47)31(32(34,35)36,33(37,38)39)18-6-8-20-22(13-18)28(45)40(2)27(20)44;1-9-17-13-5-3-12(8-16(13)20-9)11-4-6-15-14(7-11)18-10(2)19-15;16-14(17,18)13(15(19,20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2(3)4;2*1-2/h5-16H,1-4H3;3-14,42-43H,1-2H3;3-8H,1-2H3;1-10H;1H3,(H,3,4);2*1-2H3.

What are the key properties of Acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole?

Acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole has a molecular weight of 2081.82 g/mol, XLogP of 24.95, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Acetic acid;[5-[3-acetyloxy-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]phenyl]-2-methylphenyl] acetate;ethane;5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-hydroxy-4-(3-hydroxy-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;2-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazole is sourced from PubChem (CID 158627394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158627394 — identifiers, structure, computed properties (public domain)

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