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

C32H24N2O7 — CID 86716990

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

N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide (PubChem CID 86716990) has the molecular formula C32H24N2O7 and a molecular weight of 548.55 g/mol. Its IUPAC name is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide.

Molecular Properties

• Compound Name: N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide
• PubChem CID: 86716990
• Molecular Formula: C32H24N2O7
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.16
• IUPAC Name: N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide
• SMILES: CC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)C1c2ccccc2Oc2ccccc21
• InChI: InChI=1S/C32H24N2O7/c1-17(2)18-14-15-21-26(16-18)41-32(37)22-10-7-11-23(34(38)39)28(22)29(35)31(21,32)33-30(36)27-19-8-3-5-12-24(19)40-25-13-6-4-9-20(25)27/h3-17,27,37H,1-2H3,(H,33,36)
• InChIKey: DUBRQOSXNADYIS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 128.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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)-9H-xanthene-9-carboxamide?

The IUPAC name of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide (CID 86716990) is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide.

What is the SMILES notation for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide?

The canonical SMILES for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide is CC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)C1c2ccccc2Oc2ccccc21.

What is the InChIKey of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide?

The InChIKey is DUBRQOSXNADYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O7/c1-17(2)18-14-15-21-26(16-18)41-32(37)22-10-7-11-23(34(38)39)28(22)29(35)31(21,32)33-30(36)27-19-8-3-5-12-24(19)40-25-13-6-4-9-20(25)27/h3-17,27,37H,1-2H3,(H,33,36).

What are the key properties of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide?

N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide has a molecular weight of 548.55 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 86716990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).