2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide

C32H21BrClN5O6 — CID 126304186

About 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide

2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126304186) has the molecular formula C32H21BrClN5O6 and a molecular weight of 686.91 g/mol. Its IUPAC name is 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126304186
• Molecular Formula: C32H21BrClN5O6
• Molecular Weight: 686.91 g/mol
• Exact Mass: 685.04
• IUPAC Name: 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C32H21BrClN5O6/c1-18-6-9-23(10-7-18)36-29(40)17-44-30-20(12-21(33)15-26(30)39(42)43)16-35-38-31(37-25-5-3-2-4-24(25)32(38)41)28-14-19-13-22(34)8-11-27(19)45-28/h2-16H,17H2,1H3,(H,36,40)
• InChIKey: VLPAGVIRLHKLFL-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 141.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.91
LogP ≤ 5	7.34
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-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide (CID 126304186) is 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])cc1.

What is the InChIKey of 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is VLPAGVIRLHKLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BrClN5O6/c1-18-6-9-23(10-7-18)36-29(40)17-44-30-20(12-21(33)15-26(30)39(42)43)16-35-38-31(37-25-5-3-2-4-24(25)32(38)41)28-14-19-13-22(34)8-11-27(19)45-28/h2-16H,17H2,1H3,(H,36,40).

What are the key properties of 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide?

2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 686.91 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126304186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).