2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid

C23H14F4N2O9 — CID 122679768

About 2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 122679768) has the molecular formula C23H14F4N2O9 and a molecular weight of 538.36 g/mol. Its IUPAC name is 2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 122679768
• Molecular Formula: C23H14F4N2O9
• Molecular Weight: 538.36 g/mol
• Exact Mass: 538.06
• IUPAC Name: 2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: O=COc1ccc2c(c1)C(=O)N(CC(F)(F)OCC(F)(F)CN1C(=O)c3ccc(C(=O)O)cc3C1=O)C2=O
• InChI: InChI=1S/C23H14F4N2O9/c24-22(25,7-28-17(31)13-3-1-11(21(35)36)5-15(13)19(28)33)9-38-23(26,27)8-29-18(32)14-4-2-12(37-10-30)6-16(14)20(29)34/h1-6,10H,7-9H2,(H,35,36)
• InChIKey: BYDUKDRLZQCHEF-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 147.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.36
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 122679768) is 2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid is O=COc1ccc2c(c1)C(=O)N(CC(F)(F)OCC(F)(F)CN1C(=O)c3ccc(C(=O)O)cc3C1=O)C2=O.

What is the InChIKey of 2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is BYDUKDRLZQCHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N2O9/c24-22(25,7-28-17(31)13-3-1-11(21(35)36)5-15(13)19(28)33)9-38-23(26,27)8-29-18(32)14-4-2-12(37-10-30)6-16(14)20(29)34/h1-6,10H,7-9H2,(H,35,36).

What are the key properties of 2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 538.36 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1,1-difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 122679768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).