[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate

C25H14Br2N4O6 — CID 126281668

About [4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate

[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate (PubChem CID 126281668) has the molecular formula C25H14Br2N4O6 and a molecular weight of 626.22 g/mol. Its IUPAC name is [4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate.

Molecular Properties

• Compound Name: [4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate
• PubChem CID: 126281668
• Molecular Formula: C25H14Br2N4O6
• Molecular Weight: 626.22 g/mol
• Exact Mass: 623.93
• IUPAC Name: [4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate
• SMILES: CC(=O)Oc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H14Br2N4O6/c1-13(32)36-23-15(9-17(27)11-20(23)31(34)35)12-28-30-24(29-19-5-3-2-4-18(19)25(30)33)22-10-14-8-16(26)6-7-21(14)37-22/h2-12H,1H3
• InChIKey: JVTDVHWAAUSAIY-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 129.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.22
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate?

The IUPAC name of [4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate (CID 126281668) is [4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate.

What is the SMILES notation for [4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate?

The canonical SMILES for [4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate is CC(=O)Oc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-].

What is the InChIKey of [4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate?

The InChIKey is JVTDVHWAAUSAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Br2N4O6/c1-13(32)36-23-15(9-17(27)11-20(23)31(34)35)12-28-30-24(29-19-5-3-2-4-18(19)25(30)33)22-10-14-8-16(26)6-7-21(14)37-22/h2-12H,1H3.

What are the key properties of [4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate?

[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate has a molecular weight of 626.22 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate is sourced from PubChem (CID 126281668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).