2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile

C25H14BrClN4O3 — CID 126291958

About 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile (PubChem CID 126291958) has the molecular formula C25H14BrClN4O3 and a molecular weight of 533.77 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile
• PubChem CID: 126291958
• Molecular Formula: C25H14BrClN4O3
• Molecular Weight: 533.77 g/mol
• Exact Mass: 531.99
• IUPAC Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile
• SMILES: N#CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br
• InChI: InChI=1S/C25H14BrClN4O3/c26-18-11-15(12-19(27)23(18)33-10-9-28)14-29-31-24(22-13-16-5-1-4-8-21(16)34-22)30-20-7-3-2-6-17(20)25(31)32/h1-8,11-14H,10H2
• InChIKey: OMTNKOSYOMLPAA-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 93.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.77
LogP ≤ 5	6.01
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-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile?

The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile (CID 126291958) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile.

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

The canonical SMILES for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile is N#CCOc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br.

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

The InChIKey is OMTNKOSYOMLPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrClN4O3/c26-18-11-15(12-19(27)23(18)33-10-9-28)14-29-31-24(22-13-16-5-1-4-8-21(16)34-22)30-20-7-3-2-6-17(20)25(31)32/h1-8,11-14H,10H2.

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

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile has a molecular weight of 533.77 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile is sourced from PubChem (CID 126291958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).