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

C31H19BrCl2N4O4 — CID 126296530

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

2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126296530) has the molecular formula C31H19BrCl2N4O4 and a molecular weight of 662.33 g/mol. Its IUPAC name is 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126296530
• Molecular Formula: C31H19BrCl2N4O4
• Molecular Weight: 662.33 g/mol
• Exact Mass: 660.00
• IUPAC Name: 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C31H19BrCl2N4O4/c32-20-5-11-27-18(13-20)15-28(42-27)30-37-25-4-2-1-3-24(25)31(40)38(30)35-16-19-14-22(34)8-12-26(19)41-17-29(39)36-23-9-6-21(33)7-10-23/h1-16H,17H2,(H,36,39)
• InChIKey: LKVMGPDDQPOVCQ-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.33
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide (CID 126296530) is 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide is O=C(COc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1.

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

The InChIKey is LKVMGPDDQPOVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrCl2N4O4/c32-20-5-11-27-18(13-20)15-28(42-27)30-37-25-4-2-1-3-24(25)31(40)38(30)35-16-19-14-22(34)8-12-26(19)41-17-29(39)36-23-9-6-21(33)7-10-23/h1-16H,17H2,(H,36,39).

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

2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 662.33 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126296530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).