[4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene)

C139H142F9N7O19 — CID 160895769

About [4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene)

[4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene) (PubChem CID 160895769) has the molecular formula C139H142F9N7O19 and a molecular weight of 2385.68 g/mol. Its IUPAC name is [4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene).

Molecular Properties

• Compound Name: [4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene)
• PubChem CID: 160895769
• Molecular Formula: C139H142F9N7O19
• Molecular Weight: 2385.68 g/mol
• Exact Mass: 2384.02
• IUPAC Name: [4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene)
• SMILES: C=C(C)C(=O)OCCOC(=O)c1cc(C)cc(C)c1.C=C(C)C(=O)Oc1cc(C)c(NC(=O)c2cc(C)cc(C)c2)c(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.Cc1cccc(C)c1.Cc1cccc(C)c1
• InChI: InChI=1S/3C21H15F3N2O4.C21H23NO3.C15H18O4.2C12H18.2C8H10/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;1-12(2)21(24)25-18-10-15(5)19(16(6)11-18)22-20(23)17-8-13(3)7-14(4)9-17;1-10(2)14(16)18-5-6-19-15(17)13-8-11(3)7-12(4)9-13;2*1-7-8(2)10(4)12(6)11(5)9(7)3;2*1-7-4-3-5-8(2)6-7/h3*4-9H,1-3H3;7-11H,1H2,2-6H3,(H,22,23);7-9H,1,5-6H2,2-4H3;2*1-6H3;2*3-6H,1-2H3
• InChIKey: SOVXFVHYNZKIHZ-UHFFFAOYSA-N
• XLogP: 27.93
• TPSA: 332.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2385.68
LogP ≤ 5	27.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene)?

The IUPAC name of [4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene) (CID 160895769) is [4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene).

What is the SMILES notation for [4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene)?

The canonical SMILES for [4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene) is C=C(C)C(=O)OCCOC(=O)c1cc(C)cc(C)c1.C=C(C)C(=O)Oc1cc(C)c(NC(=O)c2cc(C)cc(C)c2)c(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.Cc1cccc(C)c1.Cc1cccc(C)c1.

What is the InChIKey of [4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene)?

The InChIKey is SOVXFVHYNZKIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H15F3N2O4.C21H23NO3.C15H18O4.2C12H18.2C8H10/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;1-12(2)21(24)25-18-10-15(5)19(16(6)11-18)22-20(23)17-8-13(3)7-14(4)9-17;1-10(2)14(16)18-5-6-19-15(17)13-8-11(3)7-12(4)9-13;2*1-7-8(2)10(4)12(6)11(5)9(7)3;2*1-7-4-3-5-8(2)6-7/h3*4-9H,1-3H3;7-11H,1H2,2-6H3,(H,22,23);7-9H,1,5-6H2,2-4H3;2*1-6H3;2*3-6H,1-2H3.

What are the key properties of [4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene)?

[4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene) has a molecular weight of 2385.68 g/mol, XLogP of 27.93, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3,5-dimethylbenzoyl)amino]-3,5-dimethylphenyl] 2-methylprop-2-enoate;bis(1,2,3,4,5,6-hexamethylbenzene);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(1,3-xylene) is sourced from PubChem (CID 160895769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).