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

C31H19BrFN5O6 — CID 126281487

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

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126281487) has the molecular formula C31H19BrFN5O6 and a molecular weight of 656.42 g/mol. Its IUPAC name is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126281487
• Molecular Formula: C31H19BrFN5O6
• Molecular Weight: 656.42 g/mol
• Exact Mass: 655.05
• IUPAC Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccc(F)cc1
• InChI: InChI=1S/C31H19BrFN5O6/c32-20-6-12-26-19(14-20)15-28(44-26)30-36-24-4-2-1-3-23(24)31(40)37(30)34-16-18-5-11-27(25(13-18)38(41)42)43-17-29(39)35-22-9-7-21(33)8-10-22/h1-16H,17H2,(H,35,39)
• InChIKey: IHBYSCPFMDOQSM-UHFFFAOYSA-N
• XLogP: 6.52
• 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	656.42
LogP ≤ 5	6.52
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-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-fluorophenyl)acetamide (CID 126281487) is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-fluorophenyl)acetamide is O=C(COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccc(F)cc1.

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

The InChIKey is IHBYSCPFMDOQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrFN5O6/c32-20-6-12-26-19(14-20)15-28(44-26)30-36-24-4-2-1-3-23(24)31(40)37(30)34-16-18-5-11-27(25(13-18)38(41)42)43-17-29(39)35-22-9-7-21(33)8-10-22/h1-16H,17H2,(H,35,39).

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

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 656.42 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126281487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).