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

C34H28N4O6 — CID 126304631

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

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126304631) has the molecular formula C34H28N4O6 and a molecular weight of 588.62 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126304631
• Molecular Formula: C34H28N4O6
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.20
• IUPAC Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C34H28N4O6/c1-21-12-14-24(15-13-21)36-31(39)20-43-32-28(41-2)16-22(17-29(32)42-3)19-35-38-33(30-18-23-8-4-7-11-27(23)44-30)37-26-10-6-5-9-25(26)34(38)40/h4-19H,20H2,1-3H3,(H,36,39)
• InChIKey: XASAKTIGKRWFOY-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126304631) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-methylphenyl)acetamide.

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

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

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

The InChIKey is XASAKTIGKRWFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O6/c1-21-12-14-24(15-13-21)36-31(39)20-43-32-28(41-2)16-22(17-29(32)42-3)19-35-38-33(30-18-23-8-4-7-11-27(23)44-30)37-26-10-6-5-9-25(26)34(38)40/h4-19H,20H2,1-3H3,(H,36,39).

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

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 588.62 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126304631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).