2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide

C32H22BrN5O6 — CID 126285330

About 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126285330) has the molecular formula C32H22BrN5O6 and a molecular weight of 652.46 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126285330
• Molecular Formula: C32H22BrN5O6
• Molecular Weight: 652.46 g/mol
• Exact Mass: 651.08
• IUPAC Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(Br)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C32H22BrN5O6/c1-19-10-12-22(13-11-19)35-29(39)18-43-30-24(33)14-20(15-26(30)38(41)42)17-34-37-31(28-16-21-6-2-5-9-27(21)44-28)36-25-8-4-3-7-23(25)32(37)40/h2-17H,18H2,1H3,(H,35,39)
• InChIKey: GWPRFJZBOIXSFN-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 141.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.46
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide (CID 126285330) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Br)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1.

What is the InChIKey of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is GWPRFJZBOIXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrN5O6/c1-19-10-12-22(13-11-19)35-29(39)18-43-30-24(33)14-20(15-26(30)38(41)42)17-34-37-31(28-16-21-6-2-5-9-27(21)44-28)36-25-8-4-3-7-23(25)32(37)40/h2-17H,18H2,1H3,(H,35,39).

What are the key properties of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 652.46 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126285330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).