2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]acetonitrile

C25H14BrClN4O3 — CID 126303566

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

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]acetonitrile (PubChem CID 126303566) has the molecular formula C25H14BrClN4O3 and a molecular weight of 533.77 g/mol. Its IUPAC name is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]acetonitrile
• PubChem CID: 126303566
• Molecular Formula: C25H14BrClN4O3
• Molecular Weight: 533.77 g/mol
• Exact Mass: 531.99
• IUPAC Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]acetonitrile
• SMILES: N#CCOc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Cl
• InChI: InChI=1S/C25H14BrClN4O3/c26-17-6-8-21-16(12-17)13-23(34-21)24-30-20-4-2-1-3-18(20)25(32)31(24)29-14-15-5-7-22(19(27)11-15)33-10-9-28/h1-8,11-14H,10H2
• InChIKey: WNPBWFCVBCBTLB-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-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]acetonitrile?

The IUPAC name of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]acetonitrile (CID 126303566) is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]acetonitrile.

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

The canonical SMILES for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]acetonitrile is N#CCOc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Cl.

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

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

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

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-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-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]acetonitrile is sourced from PubChem (CID 126303566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).