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

C29H15F6N3O9 — CID 11556547

IUPAC(2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(=O)C(F)(F)F)cc2Oc2cc(NC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C29H15F6N3O9/c30-28(31,32)25(43)36-13-2-5-16-19(10-13)45-20-11-14(37-26(44)29(33,34)35)3-6-17(20)27(16)18-9-12(1-4-15(18)24(42)46-27)23(41)47-38-21(39)7-8-22(38)40/h1-6,9-11H,7-8H2,(H,36,43)(H,37,44)
InChIKeyBZHPPGGBIMYSNK-UHFFFAOYSA-N
MW663.44 g/mol
LogP4.48
Rot. Bonds4

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

(2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (PubChem CID 11556547) has the molecular formula C29H15F6N3O9 and a molecular weight of 663.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
PubChem CID11556547
Molecular FormulaC29H15F6N3O9
Molecular Weight663.44 g/mol
Exact Mass663.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(=O)C(F)(F)F)cc2Oc2cc(NC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C29H15F6N3O9/c30-28(31,32)25(43)36-13-2-5-16-19(10-13)45-20-11-14(37-26(44)29(33,34)35)3-6-17(20)27(16)18-9-12(1-4-15(18)24(42)46-27)23(41)47-38-21(39)7-8-22(38)40/h1-6,9-11H,7-8H2,(H,36,43)(H,37,44)
InChIKeyBZHPPGGBIMYSNK-UHFFFAOYSA-N
XLogP4.48
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (CID 11556547) is (2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(=O)C(F)(F)F)cc2Oc2cc(NC(=O)C(F)(F)F)ccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The InChIKey is BZHPPGGBIMYSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F6N3O9/c30-28(31,32)25(43)36-13-2-5-16-19(10-13)45-20-11-14(37-26(44)29(33,34)35)3-6-17(20)27(16)18-9-12(1-4-15(18)24(42)46-27)23(41)47-38-21(39)7-8-22(38)40/h1-6,9-11H,7-8H2,(H,36,43)(H,37,44).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate has a molecular weight of 663.44 g/mol, XLogP of 4.48, 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) 1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 11556547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).