2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C29H20BrClN4O2 — CID 126294655

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126294655) has the molecular formula C29H20BrClN4O2 and a molecular weight of 571.86 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126294655
• Molecular Formula: C29H20BrClN4O2
• Molecular Weight: 571.86 g/mol
• Exact Mass: 570.05
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccccc1Cl
• InChI: InChI=1S/C29H20BrClN4O2/c1-17-13-20(18(2)34(17)25-10-6-4-8-23(25)31)16-32-35-28(33-24-9-5-3-7-22(24)29(35)36)27-15-19-14-21(30)11-12-26(19)37-27/h3-16H,1-2H3
• InChIKey: ALIKGRHMXPHJOP-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 65.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.86
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126294655) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccccc1Cl.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is ALIKGRHMXPHJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrClN4O2/c1-17-13-20(18(2)34(17)25-10-6-4-8-23(25)31)16-32-35-28(33-24-9-5-3-7-22(24)29(35)36)27-15-19-14-21(30)11-12-26(19)37-27/h3-16H,1-2H3.

What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 571.86 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).