3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid

C40H36F6N2O6 — CID 20782848

About 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid

3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid (PubChem CID 20782848) has the molecular formula C40H36F6N2O6 and a molecular weight of 754.72 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid
• PubChem CID: 20782848
• Molecular Formula: C40H36F6N2O6
• Molecular Weight: 754.72 g/mol
• Exact Mass: 754.25
• IUPAC Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid
• SMILES: CC1CCC(c2cc(C(=O)O)cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C5CCC(C)CC5)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)CC1
• InChI: InChI=1S/C40H36F6N2O6/c1-20-3-7-22(8-4-20)23-15-24(37(53)54)17-28(16-23)48-34(50)30-14-10-26(19-32(30)36(48)52)38(39(41,42)43,40(44,45)46)25-9-13-29-31(18-25)35(51)47(33(29)49)27-11-5-21(2)6-12-27/h9-10,13-22,27H,3-8,11-12H2,1-2H3,(H,53,54)
• InChIKey: QGQVNZJFINMBLM-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 112.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.72
LogP ≤ 5	9.06
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-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid?

The IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid (CID 20782848) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid.

What is the SMILES notation for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid?

The canonical SMILES for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid is CC1CCC(c2cc(C(=O)O)cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C5CCC(C)CC5)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)CC1.

What is the InChIKey of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid?

The InChIKey is QGQVNZJFINMBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F6N2O6/c1-20-3-7-22(8-4-20)23-15-24(37(53)54)17-28(16-23)48-34(50)30-14-10-26(19-32(30)36(48)52)38(39(41,42)43,40(44,45)46)25-9-13-29-31(18-25)35(51)47(33(29)49)27-11-5-21(2)6-12-27/h9-10,13-22,27H,3-8,11-12H2,1-2H3,(H,53,54).

What are the key properties of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid?

3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid has a molecular weight of 754.72 g/mol, XLogP of 9.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid is sourced from PubChem (CID 20782848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).