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

C32H24N4O4 — CID 126296537

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

2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126296537) has the molecular formula C32H24N4O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126296537
• Molecular Formula: C32H24N4O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.18
• IUPAC Name: 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C32H24N4O4/c1-21-9-2-5-14-26(21)34-30(37)20-39-24-12-8-10-22(17-24)19-33-36-31(29-18-23-11-3-7-16-28(23)40-29)35-27-15-6-4-13-25(27)32(36)38/h2-19H,20H2,1H3,(H,34,37)
• InChIKey: SJTJVQWLGWVVKW-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126296537) is 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1.

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

The InChIKey is SJTJVQWLGWVVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O4/c1-21-9-2-5-14-26(21)34-30(37)20-39-24-12-8-10-22(17-24)19-33-36-31(29-18-23-11-3-7-16-28(23)40-29)35-27-15-6-4-13-25(27)32(36)38/h2-19H,20H2,1H3,(H,34,37).

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

2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 528.57 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126296537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).