2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C33H25IN4O5 — CID 126303301

About 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126303301) has the molecular formula C33H25IN4O5 and a molecular weight of 684.49 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126303301
• Molecular Formula: C33H25IN4O5
• Molecular Weight: 684.49 g/mol
• Exact Mass: 684.09
• IUPAC Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C33H25IN4O5/c1-20-11-13-23(14-12-20)36-30(39)19-42-31-25(34)15-21(16-28(31)41-2)18-35-38-32(29-17-22-7-3-6-10-27(22)43-29)37-26-9-5-4-8-24(26)33(38)40/h3-18H,19H2,1-2H3,(H,36,39)
• InChIKey: SBHVCXOIAPPTOP-UHFFFAOYSA-N
• XLogP: 6.63
• 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	684.49
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
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-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126303301) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is SBHVCXOIAPPTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25IN4O5/c1-20-11-13-23(14-12-20)36-30(39)19-42-31-25(34)15-21(16-28(31)41-2)18-35-38-32(29-17-22-7-3-6-10-27(22)43-29)37-26-9-5-4-8-24(26)33(38)40/h3-18H,19H2,1-2H3,(H,36,39).

What are the key properties of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 684.49 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126303301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).