3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid

C34H28F6N2O6 — CID 144909708

About 3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid

3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid (PubChem CID 144909708) has the molecular formula C34H28F6N2O6 and a molecular weight of 674.59 g/mol. Its IUPAC name is 3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid
• PubChem CID: 144909708
• Molecular Formula: C34H28F6N2O6
• Molecular Weight: 674.59 g/mol
• Exact Mass: 674.19
• IUPAC Name: 3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid
• SMILES: CC(C)(C)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C(C)(C)C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
• InChI: InChI=1S/C34H28F6N2O6/c1-30(2,3)19-11-16(29(47)48)12-20(13-19)41-25(43)21-9-7-17(14-23(21)26(41)44)32(33(35,36)37,34(38,39)40)18-8-10-22-24(15-18)28(46)42(27(22)45)31(4,5)6/h7-15H,1-6H3,(H,47,48)
• InChIKey: AWWAFLQLZSQSIX-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 112.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.59
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid?

The IUPAC name of 3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid (CID 144909708) is 3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid?

The canonical SMILES for 3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid is CC(C)(C)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C(C)(C)C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.

What is the InChIKey of 3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid?

The InChIKey is AWWAFLQLZSQSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F6N2O6/c1-30(2,3)19-11-16(29(47)48)12-20(13-19)41-25(43)21-9-7-17(14-23(21)26(41)44)32(33(35,36)37,34(38,39)40)18-8-10-22-24(15-18)28(46)42(27(22)45)31(4,5)6/h7-15H,1-6H3,(H,47,48).

What are the key properties of 3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid?

3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid has a molecular weight of 674.59 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid is sourced from PubChem (CID 144909708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).