3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid

C50H26F11N3O9 — CID 59992713

About 3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid

3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid (PubChem CID 59992713) has the molecular formula C50H26F11N3O9 and a molecular weight of 1021.75 g/mol. Its IUPAC name is 3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid
• PubChem CID: 59992713
• Molecular Formula: C50H26F11N3O9
• Molecular Weight: 1021.75 g/mol
• Exact Mass: 1021.15
• IUPAC Name: 3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid
• SMILES: Cc1ccc2c(c1)C(=O)N(c1ccc(C(c3ccc(Nc4cc(C(=O)O)cc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)OC8=O)(C(F)F)C(F)(F)F)cc6C5=O)c4)cc3)(C(F)(F)F)C(F)(F)F)cc1)C2=O
• InChI: InChI=1S/C50H26F11N3O9/c1-22-2-13-32-35(16-22)40(67)63(38(32)65)30-11-5-25(6-12-30)47(49(56,57)58,50(59,60)61)24-3-9-28(10-4-24)62-29-17-23(42(69)70)18-31(21-29)64-39(66)33-14-7-26(19-36(33)41(64)68)46(45(51)52,48(53,54)55)27-8-15-34-37(20-27)44(72)73-43(34)71/h2-21,45,62H,1H3,(H,69,70)
• InChIKey: LAHPWMYJDNYWHU-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 167.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.75
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid?

The IUPAC name of 3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid (CID 59992713) is 3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid.

What is the SMILES notation for 3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid?

The canonical SMILES for 3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid is Cc1ccc2c(c1)C(=O)N(c1ccc(C(c3ccc(Nc4cc(C(=O)O)cc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)OC8=O)(C(F)F)C(F)(F)F)cc6C5=O)c4)cc3)(C(F)(F)F)C(F)(F)F)cc1)C2=O.

What is the InChIKey of 3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid?

The InChIKey is LAHPWMYJDNYWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F11N3O9/c1-22-2-13-32-35(16-22)40(67)63(38(32)65)30-11-5-25(6-12-30)47(49(56,57)58,50(59,60)61)24-3-9-28(10-4-24)62-29-17-23(42(69)70)18-31(21-29)64-39(66)33-14-7-26(19-36(33)41(64)68)46(45(51)52,48(53,54)55)27-8-15-34-37(20-27)44(72)73-43(34)71/h2-21,45,62H,1H3,(H,69,70).

What are the key properties of 3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid?

3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid has a molecular weight of 1021.75 g/mol, XLogP of 10.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid is sourced from PubChem (CID 59992713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).