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

C32H20BrClN4O4 — CID 126302024

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

2-[[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126302024) has the molecular formula C32H20BrClN4O4 and a molecular weight of 639.89 g/mol. Its IUPAC name is 2-[[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126302024
• Molecular Formula: C32H20BrClN4O4
• Molecular Weight: 639.89 g/mol
• Exact Mass: 638.04
• IUPAC Name: 2-[[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile
• SMILES: COc1cc(Br)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OCc1ccccc1C#N
• InChI: InChI=1S/C32H20BrClN4O4/c1-40-28-15-23(33)12-22(30(28)41-18-20-7-3-2-6-19(20)16-35)17-36-38-31(37-26-9-5-4-8-25(26)32(38)39)29-14-21-13-24(34)10-11-27(21)42-29/h2-15,17H,18H2,1H3
• InChIKey: RTOOOBCRJWPQNM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 102.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.89
LogP ≤ 5	7.57
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-[[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 126302024) is 2-[[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(Br)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OCc1ccccc1C#N.

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

The InChIKey is RTOOOBCRJWPQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BrClN4O4/c1-40-28-15-23(33)12-22(30(28)41-18-20-7-3-2-6-19(20)16-35)17-36-38-31(37-26-9-5-4-8-25(26)32(38)39)29-14-21-13-24(34)10-11-27(21)42-29/h2-15,17H,18H2,1H3.

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

2-[[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 639.89 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126302024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).