N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide

C29H26N2O7 — CID 118450375

About N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide

N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide (PubChem CID 118450375) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 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-oxo-2-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 118450375
• Molecular Formula: C29H26N2O7
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.17
• IUPAC Name: N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide
• SMILES: Cc1cc(C)c(C(=O)C(=O)NC23C(=O)c4c([N+](=O)[O-])cccc4C2(O)Oc2cc(C(C)C)ccc23)c(C)c1
• InChI: InChI=1S/C29H26N2O7/c1-14(2)18-9-10-19-22(13-18)38-29(35)20-7-6-8-21(31(36)37)24(20)26(33)28(19,29)30-27(34)25(32)23-16(4)11-15(3)12-17(23)5/h6-14,35H,1-5H3,(H,30,34)
• InChIKey: ORYIJFKDQIHPBS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 135.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide (CID 118450375) is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide.

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-oxo-2-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(C(=O)C(=O)NC23C(=O)c4c([N+](=O)[O-])cccc4C2(O)Oc2cc(C(C)C)ccc23)c(C)c1.

What is the InChIKey of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is ORYIJFKDQIHPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7/c1-14(2)18-9-10-19-22(13-18)38-29(35)20-7-6-8-21(31(36)37)24(20)26(33)28(19,29)30-27(34)25(32)23-16(4)11-15(3)12-17(23)5/h6-14,35H,1-5H3,(H,30,34).

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-oxo-2-(2,4,6-trimethylphenyl)acetamide?

N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 514.53 g/mol, XLogP of 4.27, 5 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)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 118450375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).