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

C33H21BrCl2N4O4 — CID 126285858

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

2-[[3-bromo-2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 126285858) has the molecular formula C33H21BrCl2N4O4 and a molecular weight of 688.37 g/mol. Its IUPAC name is 2-[[3-bromo-2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[3-bromo-2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126285858
• Molecular Formula: C33H21BrCl2N4O4
• Molecular Weight: 688.37 g/mol
• Exact Mass: 686.01
• IUPAC Name: 2-[[3-bromo-2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccccc1C#N
• InChI: InChI=1S/C33H21BrCl2N4O4/c1-2-42-27-15-22(29(34)30(36)31(27)43-18-20-8-4-3-7-19(20)16-37)17-38-40-32(39-25-10-6-5-9-24(25)33(40)41)28-14-21-13-23(35)11-12-26(21)44-28/h3-15,17H,2,18H2,1H3
• InChIKey: JLTQBTDYYCCRFU-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 102.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.37
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3-bromo-2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile (CID 126285858) is 2-[[3-bromo-2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile.

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

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

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

The InChIKey is JLTQBTDYYCCRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21BrCl2N4O4/c1-2-42-27-15-22(29(34)30(36)31(27)43-18-20-8-4-3-7-19(20)16-37)17-38-40-32(39-25-10-6-5-9-24(25)33(40)41)28-14-21-13-23(35)11-12-26(21)44-28/h3-15,17H,2,18H2,1H3.

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

2-[[3-bromo-2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 688.37 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-bromo-2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126285858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).