acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide

C52H37F6N5O14 — CID 158392829

About acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide

acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide (PubChem CID 158392829) has the molecular formula C52H37F6N5O14 and a molecular weight of 1069.88 g/mol. Its IUPAC name is acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide.

Molecular Properties

• Compound Name: acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide
• PubChem CID: 158392829
• Molecular Formula: C52H37F6N5O14
• Molecular Weight: 1069.88 g/mol
• Exact Mass: 1069.22
• IUPAC Name: acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide
• SMILES: CC(=O)O.CC(=O)ON1C(=O)CCC1=O.Nc1ccc2c(c1)Oc1cc(N)ccc1C21OC(=O)c2ccccc21.O=C1OC2(c3ccc(NC(=O)C(F)(F)F)cc3Oc3cc(NC(=O)C(F)(F)F)ccc32)c2ccccc21
• InChI: InChI=1S/C24H12F6N2O5.C20H14N2O3.C6H7NO4.C2H4O2/c25-23(26,27)20(34)31-11-5-7-15-17(9-11)36-18-10-12(32-21(35)24(28,29)30)6-8-16(18)22(15)14-4-2-1-3-13(14)19(33)37-22;21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;1-4(8)11-7-5(9)2-3-6(7)10;1-2(3)4/h1-10H,(H,31,34)(H,32,35);1-10H,21-22H2;2-3H2,1H3;1H3,(H,3,4)
• InChIKey: UOKPAOJNTVDILO-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 282.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.88
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide?

The IUPAC name of acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide (CID 158392829) is acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide.

What is the SMILES notation for acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide?

The canonical SMILES for acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide is CC(=O)O.CC(=O)ON1C(=O)CCC1=O.Nc1ccc2c(c1)Oc1cc(N)ccc1C21OC(=O)c2ccccc21.O=C1OC2(c3ccc(NC(=O)C(F)(F)F)cc3Oc3cc(NC(=O)C(F)(F)F)ccc32)c2ccccc21.

What is the InChIKey of acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide?

The InChIKey is UOKPAOJNTVDILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F6N2O5.C20H14N2O3.C6H7NO4.C2H4O2/c25-23(26,27)20(34)31-11-5-7-15-17(9-11)36-18-10-12(32-21(35)24(28,29)30)6-8-16(18)22(15)14-4-2-1-3-13(14)19(33)37-22;21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;1-4(8)11-7-5(9)2-3-6(7)10;1-2(3)4/h1-10H,(H,31,34)(H,32,35);1-10H,21-22H2;2-3H2,1H3;1H3,(H,3,4).

What are the key properties of acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide?

acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide has a molecular weight of 1069.88 g/mol, XLogP of 8.38, 3 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide is sourced from PubChem (CID 158392829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).