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

C26H19N3O6 — CID 86716917

IUPACN-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3c(cccc3[N+](=O)[O-])C(=O)C21NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C26H19N3O6/c1-14(2)17-10-11-19-21(12-17)35-26(32)22-18(4-3-5-20(22)29(33)34)23(30)25(19,26)28-24(31)16-8-6-15(13-27)7-9-16/h3-12,14,32H,1-2H3,(H,28,31)
InChIKeyNPFQPPGTXLESHV-UHFFFAOYSA-N
MW469.45 g/mol
LogP3.65
Rot. Bonds4

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

N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide (PubChem CID 86716917) has the molecular formula C26H19N3O6 and a molecular weight of 469.45 g/mol. Its IUPAC name is N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide.

Molecular Properties

Compound NameN-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide
PubChem CID86716917
Molecular FormulaC26H19N3O6
Molecular Weight469.45 g/mol
Exact Mass469.13
IUPAC NameN-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3c(cccc3[N+](=O)[O-])C(=O)C21NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C26H19N3O6/c1-14(2)17-10-11-19-21(12-17)35-26(32)22-18(4-3-5-20(22)29(33)34)23(30)25(19,26)28-24(31)16-8-6-15(13-27)7-9-16/h3-12,14,32H,1-2H3,(H,28,31)
InChIKeyNPFQPPGTXLESHV-UHFFFAOYSA-N
XLogP3.65
TPSA142.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide?
The IUPAC name of N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide (CID 86716917) is N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide.
What is the SMILES notation for N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide?
The canonical SMILES for N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide is CC(C)c1ccc2c(c1)OC1(O)c3c(cccc3[N+](=O)[O-])C(=O)C21NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide?
The InChIKey is NPFQPPGTXLESHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O6/c1-14(2)17-10-11-19-21(12-17)35-26(32)22-18(4-3-5-20(22)29(33)34)23(30)25(19,26)28-24(31)16-8-6-15(13-27)7-9-16/h3-12,14,32H,1-2H3,(H,28,31).
What are the key properties of N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide?
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide has a molecular weight of 469.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide is sourced from PubChem (CID 86716917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).