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

C23H13Br2N3O3 — CID 137036382

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 137036382) has the molecular formula C23H13Br2N3O3 and a molecular weight of 539.18 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 137036382
• Molecular Formula: C23H13Br2N3O3
• Molecular Weight: 539.18 g/mol
• Exact Mass: 536.93
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(O)c(Br)c1
• InChI: InChI=1S/C23H13Br2N3O3/c24-15-6-8-20-14(10-15)11-21(31-20)22-27-18-4-2-1-3-16(18)23(30)28(22)26-12-13-5-7-19(29)17(25)9-13/h1-12,29H
• InChIKey: SYUDTQPROGNONG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 80.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.18
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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-[(3-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one (CID 137036382) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(O)c(Br)c1.

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

The InChIKey is SYUDTQPROGNONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Br2N3O3/c24-15-6-8-20-14(10-15)11-21(31-20)22-27-18-4-2-1-3-16(18)23(30)28(22)26-12-13-5-7-19(29)17(25)9-13/h1-12,29H.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 539.18 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 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-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 137036382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).