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

C31H18BrClFN5O6 — CID 126288586

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

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126288586) has the molecular formula C31H18BrClFN5O6 and a molecular weight of 690.87 g/mol. Its IUPAC name is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126288586
• Molecular Formula: C31H18BrClFN5O6
• Molecular Weight: 690.87 g/mol
• Exact Mass: 689.01
• IUPAC Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: O=C(COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1cccc(F)c1
• InChI: InChI=1S/C31H18BrClFN5O6/c32-19-8-9-26-18(12-19)13-27(45-26)30-37-24-7-2-1-6-22(24)31(41)38(30)35-15-17-10-23(33)29(25(11-17)39(42)43)44-16-28(40)36-21-5-3-4-20(34)14-21/h1-15H,16H2,(H,36,40)
• InChIKey: OLXLCOPTCNAVTP-UHFFFAOYSA-N
• XLogP: 7.17
• 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	690.87
LogP ≤ 5	7.17
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-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide (CID 126288586) is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide is O=C(COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1cccc(F)c1.

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

The InChIKey is OLXLCOPTCNAVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18BrClFN5O6/c32-19-8-9-26-18(12-19)13-27(45-26)30-37-24-7-2-1-6-22(24)31(41)38(30)35-15-17-10-23(33)29(25(11-17)39(42)43)44-16-28(40)36-21-5-3-4-20(34)14-21/h1-15H,16H2,(H,36,40).

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

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 690.87 g/mol, XLogP of 7.17, 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-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126288586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).