2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide

C32H22Cl2N4O5 — CID 126298698

About 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide

2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126298698) has the molecular formula C32H22Cl2N4O5 and a molecular weight of 613.46 g/mol. Its IUPAC name is 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126298698
• Molecular Formula: C32H22Cl2N4O5
• Molecular Weight: 613.46 g/mol
• Exact Mass: 612.10
• IUPAC Name: 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C32H22Cl2N4O5/c1-41-28-14-19(6-12-27(28)42-18-30(39)36-23-10-7-21(33)8-11-23)17-35-38-31(37-25-5-3-2-4-24(25)32(38)40)29-16-20-15-22(34)9-13-26(20)43-29/h2-17H,18H2,1H3,(H,36,39)
• InChIKey: URCORIUDQUMIOL-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.46
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
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-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 126298698) is 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is URCORIUDQUMIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl2N4O5/c1-41-28-14-19(6-12-27(28)42-18-30(39)36-23-10-7-21(33)8-11-23)17-35-38-31(37-25-5-3-2-4-24(25)32(38)40)29-16-20-15-22(34)9-13-26(20)43-29/h2-17H,18H2,1H3,(H,36,39).

What are the key properties of 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 613.46 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 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-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126298698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).