N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide

C20H15F3N2O6 — CID 86716923

IUPACN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)C(F)(F)F
InChIInChI=1S/C20H15F3N2O6/c1-9(2)10-6-7-11-14(8-10)31-19(28)12-4-3-5-13(25(29)30)15(12)16(26)18(11,19)24-17(27)20(21,22)23/h3-9,28H,1-2H3,(H,24,27)
InChIKeySZBGQCUOJSPBRI-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.03
Rot. Bonds3

About N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide

N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide (PubChem CID 86716923) has the molecular formula C20H15F3N2O6 and a molecular weight of 436.34 g/mol. Its IUPAC name is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide
PubChem CID86716923
Molecular FormulaC20H15F3N2O6
Molecular Weight436.34 g/mol
Exact Mass436.09
IUPAC NameN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)C(F)(F)F
InChIInChI=1S/C20H15F3N2O6/c1-9(2)10-6-7-11-14(8-10)31-19(28)12-4-3-5-13(25(29)30)15(12)16(26)18(11,19)24-17(27)20(21,22)23/h3-9,28H,1-2H3,(H,24,27)
InChIKeySZBGQCUOJSPBRI-UHFFFAOYSA-N
XLogP3.03
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide (CID 86716923) is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide is CC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)C(F)(F)F.
What is the InChIKey of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide?
The InChIKey is SZBGQCUOJSPBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O6/c1-9(2)10-6-7-11-14(8-10)31-19(28)12-4-3-5-13(25(29)30)15(12)16(26)18(11,19)24-17(27)20(21,22)23/h3-9,28H,1-2H3,(H,24,27).
What are the key properties of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide?
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide has a molecular weight of 436.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86716923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).