2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

C32H21Br3N4O4 — CID 126311388

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

2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126311388) has the molecular formula C32H21Br3N4O4 and a molecular weight of 765.26 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126311388
• Molecular Formula: C32H21Br3N4O4
• Molecular Weight: 765.26 g/mol
• Exact Mass: 761.91
• IUPAC Name: 2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(Br)cc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)cc2Br)cc1
• InChI: InChI=1S/C32H21Br3N4O4/c1-18-6-9-22(10-7-18)37-29(40)17-42-30-24(34)12-19(13-25(30)35)16-36-39-31(38-26-5-3-2-4-23(26)32(39)41)28-15-20-14-21(33)8-11-27(20)43-28/h2-16H,17H2,1H3,(H,37,40)
• InChIKey: MHSSUKQNRZFJGR-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.26
LogP ≤ 5	8.31
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-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126311388) is 2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Br)cc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)cc2Br)cc1.

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

The InChIKey is MHSSUKQNRZFJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Br3N4O4/c1-18-6-9-22(10-7-18)37-29(40)17-42-30-24(34)12-19(13-25(30)35)16-36-39-31(38-26-5-3-2-4-23(26)32(39)41)28-15-20-14-21(33)8-11-27(20)43-28/h2-16H,17H2,1H3,(H,37,40).

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

2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 765.26 g/mol, XLogP of 8.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126311388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).