(2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

C29H18F3N3O9 — CID 58058110

About (2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (PubChem CID 58058110) has the molecular formula C29H18F3N3O9 and a molecular weight of 609.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
• PubChem CID: 58058110
• Molecular Formula: C29H18F3N3O9
• Molecular Weight: 609.47 g/mol
• Exact Mass: 609.10
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
• SMILES: CC(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc21
• InChI: InChI=1S/C29H18F3N3O9/c1-13(36)33-15-3-6-18-21(11-15)42-22-12-16(34-27(41)29(30,31)32)4-7-19(22)28(18)20-10-14(2-5-17(20)26(40)43-28)25(39)44-35-23(37)8-9-24(35)38/h2-7,10-12H,8-9H2,1H3,(H,33,36)(H,34,41)
• InChIKey: APPNQUCCQWSDFV-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 157.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.47
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (CID 58058110) is (2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is CC(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?

The InChIKey is APPNQUCCQWSDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F3N3O9/c1-13(36)33-15-3-6-18-21(11-15)42-22-12-16(34-27(41)29(30,31)32)4-7-19(22)28(18)20-10-14(2-5-17(20)26(40)43-28)25(39)44-35-23(37)8-9-24(35)38/h2-7,10-12H,8-9H2,1H3,(H,33,36)(H,34,41).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?

(2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate has a molecular weight of 609.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3'-acetamido-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 58058110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).