2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one

C28H19BrN4O3 — CID 126314436

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126314436) has the molecular formula C28H19BrN4O3 and a molecular weight of 539.39 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126314436
• Molecular Formula: C28H19BrN4O3
• Molecular Weight: 539.39 g/mol
• Exact Mass: 538.06
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
• SMILES: COc1ccc(-n2cccc2C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C28H19BrN4O3/c1-35-22-11-9-20(10-12-22)32-14-4-5-21(32)17-30-33-27(31-24-7-3-2-6-23(24)28(33)34)26-16-18-15-19(29)8-13-25(18)36-26/h2-17H,1H3
• InChIKey: WXMCPZMHSAVFLR-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 74.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', '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-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (CID 126314436) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is COc1ccc(-n2cccc2C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1.

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

The InChIKey is WXMCPZMHSAVFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrN4O3/c1-35-22-11-9-20(10-12-22)32-14-4-5-21(32)17-30-33-27(31-24-7-3-2-6-23(24)28(33)34)26-16-18-15-19(29)8-13-25(18)36-26/h2-17H,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 539.39 g/mol, XLogP of 6.25, 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-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126314436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).