2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile

C33H22ClIN4O4 — CID 126302013

About 2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile

2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile (PubChem CID 126302013) has the molecular formula C33H22ClIN4O4 and a molecular weight of 700.92 g/mol. Its IUPAC name is 2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
• PubChem CID: 126302013
• Molecular Formula: C33H22ClIN4O4
• Molecular Weight: 700.92 g/mol
• Exact Mass: 700.04
• IUPAC Name: 2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C33H22ClIN4O4/c1-2-41-29-14-20(13-26(35)31(29)42-19-22-8-4-3-7-21(22)17-36)18-37-39-32(38-27-10-6-5-9-25(27)33(39)40)30-16-23-15-24(34)11-12-28(23)43-30/h3-16,18H,2,19H2,1H3
• InChIKey: GHVDTBNUKBJQPW-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 102.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.92
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile (CID 126302013) is 2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?

The InChIKey is GHVDTBNUKBJQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClIN4O4/c1-2-41-29-14-20(13-26(35)31(29)42-19-22-8-4-3-7-21(22)17-36)18-37-39-32(38-27-10-6-5-9-25(27)33(39)40)30-16-23-15-24(34)11-12-28(23)43-30/h3-16,18H,2,19H2,1H3.

What are the key properties of 2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?

2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile has a molecular weight of 700.92 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126302013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).