[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate

C25H15Br2N3O4 — CID 126295200

About [2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate

[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate (PubChem CID 126295200) has the molecular formula C25H15Br2N3O4 and a molecular weight of 581.22 g/mol. Its IUPAC name is [2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
• PubChem CID: 126295200
• Molecular Formula: C25H15Br2N3O4
• Molecular Weight: 581.22 g/mol
• Exact Mass: 578.94
• IUPAC Name: [2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Br
• InChI: InChI=1S/C25H15Br2N3O4/c1-14(31)33-22-8-6-15(10-19(22)27)13-28-30-24(29-20-5-3-2-4-18(20)25(30)32)23-12-16-11-17(26)7-9-21(16)34-23/h2-13H,1H3
• InChIKey: KSDSVGWIGGDGNJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 86.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.22
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate?

The IUPAC name of [2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate (CID 126295200) is [2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate.

What is the SMILES notation for [2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate?

The canonical SMILES for [2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate is CC(=O)Oc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Br.

What is the InChIKey of [2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate?

The InChIKey is KSDSVGWIGGDGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Br2N3O4/c1-14(31)33-22-8-6-15(10-19(22)27)13-28-30-24(29-20-5-3-2-4-18(20)25(30)32)23-12-16-11-17(26)7-9-21(16)34-23/h2-13H,1H3.

What are the key properties of [2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate?

[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate has a molecular weight of 581.22 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate is sourced from PubChem (CID 126295200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).