2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one

C28H17BrClN3O3 — CID 126301905

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126301905) has the molecular formula C28H17BrClN3O3 and a molecular weight of 558.82 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126301905
• Molecular Formula: C28H17BrClN3O3
• Molecular Weight: 558.82 g/mol
• Exact Mass: 557.01
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1c(Cl)cccc1-c1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)o1
• InChI: InChI=1S/C28H17BrClN3O3/c1-16-20(6-4-7-22(16)30)25-12-10-19(35-25)15-31-33-27(32-23-8-3-2-5-21(23)28(33)34)26-14-17-13-18(29)9-11-24(17)36-26/h2-15H,1H3
• InChIKey: FZZIABWYFDADPJ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 73.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.82
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one (CID 126301905) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one is Cc1c(Cl)cccc1-c1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)o1.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

The InChIKey is FZZIABWYFDADPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrClN3O3/c1-16-20(6-4-7-22(16)30)25-12-10-19(35-25)15-31-33-27(32-23-8-3-2-5-21(23)28(33)34)26-14-17-13-18(29)9-11-24(17)36-26/h2-15H,1H3.

What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 558.82 g/mol, XLogP of 7.68, 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-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126301905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).