2-[5-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile

C28H15BrN4O3 — CID 126288014

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

2-[5-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile (PubChem CID 126288014) has the molecular formula C28H15BrN4O3 and a molecular weight of 535.36 g/mol. Its IUPAC name is 2-[5-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[5-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile
• PubChem CID: 126288014
• Molecular Formula: C28H15BrN4O3
• Molecular Weight: 535.36 g/mol
• Exact Mass: 534.03
• IUPAC Name: 2-[5-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)o1
• InChI: InChI=1S/C28H15BrN4O3/c29-19-9-11-24-18(13-19)14-26(36-24)27-32-23-8-4-3-7-22(23)28(34)33(27)31-16-20-10-12-25(35-20)21-6-2-1-5-17(21)15-30/h1-14,16H
• InChIKey: MITDKGRDEJGOED-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 97.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.36
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile (CID 126288014) is 2-[5-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile.

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

The canonical SMILES for 2-[5-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile is N#Cc1ccccc1-c1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)o1.

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

The InChIKey is MITDKGRDEJGOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15BrN4O3/c29-19-9-11-24-18(13-19)14-26(36-24)27-32-23-8-4-3-7-22(23)28(34)33(27)31-16-20-10-12-25(35-20)21-6-2-1-5-17(21)15-30/h1-14,16H.

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

2-[5-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile has a molecular weight of 535.36 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 126288014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).