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

C25H16Br3N3O4 — CID 126285374

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126285374) has the molecular formula C25H16Br3N3O4 and a molecular weight of 662.13 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126285374
• Molecular Formula: C25H16Br3N3O4
• Molecular Weight: 662.13 g/mol
• Exact Mass: 658.87
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OC
• InChI: InChI=1S/C25H16Br3N3O4/c1-33-19-11-14(21(27)22(28)23(19)34-2)12-29-31-24(30-17-6-4-3-5-16(17)25(31)32)20-10-13-9-15(26)7-8-18(13)35-20/h3-12H,1-2H3
• InChIKey: GFSDQXDHHHSLGZ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.13
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
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-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one (CID 126285374) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OC.

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

The InChIKey is GFSDQXDHHHSLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Br3N3O4/c1-33-19-11-14(21(27)22(28)23(19)34-2)12-29-31-24(30-17-6-4-3-5-16(17)25(31)32)20-10-13-9-15(26)7-8-18(13)35-20/h3-12H,1-2H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 662.13 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126285374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).