bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)

C146H161F9N6O23 — CID 161162821

About bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)

bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione) (PubChem CID 161162821) has the molecular formula C146H161F9N6O23 and a molecular weight of 2538.89 g/mol. Its IUPAC name is bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione).

Molecular Properties

• Compound Name: bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)
• PubChem CID: 161162821
• Molecular Formula: C146H161F9N6O23
• Molecular Weight: 2538.89 g/mol
• Exact Mass: 2537.15
• IUPAC Name: bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)
• SMILES: C.C.C=C(C)C(=O)OCCOC(=O)c1cc(C)cc(C)c1.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C)cc(C(=O)O)c1.Cc1cc(C)cc(C(=O)O)c1.Cc1cc(C)cc(C(=O)OCCCO)c1
• InChI: InChI=1S/3C21H15F3N2O4.C15H18O4.C12H16O3.3C12H18.2C9H10O2.2CH4/c3*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-10(2)14(16)18-5-6-19-15(17)13-8-11(3)7-12(4)9-13;1-9-6-10(2)8-11(7-9)12(14)15-5-3-4-13;3*1-7-8(2)10(4)12(6)11(5)9(7)3;2*1-6-3-7(2)5-8(4-6)9(10)11;;/h3*4-9H,1-3H3;7-9H,1,5-6H2,2-4H3;6-8,13H,3-5H2,1-2H3;3*1-6H3;2*3-5H,1-2H3,(H,10,11);2*1H4
• InChIKey: UQDKJYJPEDSERX-UHFFFAOYSA-N
• XLogP: 29.33
• TPSA: 398.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2538.89
LogP ≤ 5	29.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)?

The IUPAC name of bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione) (CID 161162821) is bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione).

What is the SMILES notation for bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)?

The canonical SMILES for bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione) is C.C.C=C(C)C(=O)OCCOC(=O)c1cc(C)cc(C)c1.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C)cc(C(=O)O)c1.Cc1cc(C)cc(C(=O)O)c1.Cc1cc(C)cc(C(=O)OCCCO)c1.

What is the InChIKey of bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)?

The InChIKey is UQDKJYJPEDSERX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H15F3N2O4.C15H18O4.C12H16O3.3C12H18.2C9H10O2.2CH4/c3*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-10(2)14(16)18-5-6-19-15(17)13-8-11(3)7-12(4)9-13;1-9-6-10(2)8-11(7-9)12(14)15-5-3-4-13;3*1-7-8(2)10(4)12(6)11(5)9(7)3;2*1-6-3-7(2)5-8(4-6)9(10)11;;/h3*4-9H,1-3H3;7-9H,1,5-6H2,2-4H3;6-8,13H,3-5H2,1-2H3;3*1-6H3;2*3-5H,1-2H3,(H,10,11);2*1H4.

What are the key properties of bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)?

bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione) has a molecular weight of 2538.89 g/mol, XLogP of 29.33, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione) is sourced from PubChem (CID 161162821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).