2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid

C29H19F3N2O8 — CID 121474269

About 2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid

2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid (PubChem CID 121474269) has the molecular formula C29H19F3N2O8 and a molecular weight of 580.47 g/mol. Its IUPAC name is 2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid.

Molecular Properties

• Compound Name: 2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid
• PubChem CID: 121474269
• Molecular Formula: C29H19F3N2O8
• Molecular Weight: 580.47 g/mol
• Exact Mass: 580.11
• IUPAC Name: 2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid
• SMILES: Cc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c1C(=O)O
• InChI: InChI=1S/C29H19F3N2O8/c1-12-8-13(26(39)40)9-20(21(12)27(41)42)34-24(37)17-7-5-15(11-19(17)25(34)38)28(2,29(30,31)32)14-4-6-16-18(10-14)23(36)33(3)22(16)35/h4-11H,1-3H3,(H,39,40)(H,41,42)
• InChIKey: JUXKGJZGUMSSGV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 149.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.47
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid?

The IUPAC name of 2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid (CID 121474269) is 2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid.

What is the SMILES notation for 2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid?

The canonical SMILES for 2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid is Cc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c1C(=O)O.

What is the InChIKey of 2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid?

The InChIKey is JUXKGJZGUMSSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N2O8/c1-12-8-13(26(39)40)9-20(21(12)27(41)42)34-24(37)17-7-5-15(11-19(17)25(34)38)28(2,29(30,31)32)14-4-6-16-18(10-14)23(36)33(3)22(16)35/h4-11H,1-3H3,(H,39,40)(H,41,42).

What are the key properties of 2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid?

2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid has a molecular weight of 580.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid is sourced from PubChem (CID 121474269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).