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

C24H15BrIN3O3 — CID 126292189

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126292189) has the molecular formula C24H15BrIN3O3 and a molecular weight of 600.21 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126292189
• Molecular Formula: C24H15BrIN3O3
• Molecular Weight: 600.21 g/mol
• Exact Mass: 598.93
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1I
• InChI: InChI=1S/C24H15BrIN3O3/c1-31-21-8-6-14(10-18(21)26)13-27-29-23(28-19-5-3-2-4-17(19)24(29)30)22-12-15-11-16(25)7-9-20(15)32-22/h2-13H,1H3
• InChIKey: PKPZKAOMRWNMIM-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.21
LogP ≤ 5	6.07
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'}

Frequently Asked Questions

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

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one (CID 126292189) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one is COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1I.

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

The InChIKey is PKPZKAOMRWNMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrIN3O3/c1-31-21-8-6-14(10-18(21)26)13-27-29-23(28-19-5-3-2-4-17(19)24(29)30)22-12-15-11-16(25)7-9-20(15)32-22/h2-13H,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 600.21 g/mol, XLogP of 6.07, 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-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126292189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).