2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

C26H17BrIN3O3 — CID 126306521

About 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126306521) has the molecular formula C26H17BrIN3O3 and a molecular weight of 626.25 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126306521
• Molecular Formula: C26H17BrIN3O3
• Molecular Weight: 626.25 g/mol
• Exact Mass: 624.95
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C=CCOc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1I
• InChI: InChI=1S/C26H17BrIN3O3/c1-2-11-33-23-9-7-16(12-20(23)28)15-29-31-25(30-21-6-4-3-5-19(21)26(31)32)24-14-17-13-18(27)8-10-22(17)34-24/h2-10,12-15H,1,11H2
• InChIKey: WDZKIYICQYPZBN-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.25
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126306521) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1I.

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

The InChIKey is WDZKIYICQYPZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrIN3O3/c1-2-11-33-23-9-7-16(12-20(23)28)15-29-31-25(30-21-6-4-3-5-19(21)26(31)32)24-14-17-13-18(27)8-10-22(17)34-24/h2-10,12-15H,1,11H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 626.25 g/mol, XLogP of 6.62, 6 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-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126306521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).