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

C32H23N5O6 — CID 126314405

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

2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126314405) has the molecular formula C32H23N5O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126314405
• Molecular Formula: C32H23N5O6
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.16
• IUPAC Name: 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C32H23N5O6/c1-20-10-12-23(13-11-20)34-30(38)19-42-27-15-14-24(37(40)41)16-22(27)18-33-36-31(29-17-21-6-2-5-9-28(21)43-29)35-26-8-4-3-7-25(26)32(36)39/h2-18H,19H2,1H3,(H,34,38)
• InChIKey: WQVSPSYKNXONOC-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 141.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide (CID 126314405) is 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1.

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

The InChIKey is WQVSPSYKNXONOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O6/c1-20-10-12-23(13-11-20)34-30(38)19-42-27-15-14-24(37(40)41)16-22(27)18-33-36-31(29-17-21-6-2-5-9-28(21)43-29)35-26-8-4-3-7-25(26)32(36)39/h2-18H,19H2,1H3,(H,34,38).

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

2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 573.57 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126314405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).