2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide

C31H19Cl2N5O6 — CID 126314126

About 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide

2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide (PubChem CID 126314126) has the molecular formula C31H19Cl2N5O6 and a molecular weight of 628.43 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 126314126
• Molecular Formula: C31H19Cl2N5O6
• Molecular Weight: 628.43 g/mol
• Exact Mass: 627.07
• IUPAC Name: 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
• SMILES: O=C(COc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])Nc1ccccc1
• InChI: InChI=1S/C31H19Cl2N5O6/c32-20-10-11-26-18(12-20)14-27(44-26)30-36-24-9-5-4-8-23(24)31(40)37(30)34-16-19-13-21(33)15-25(38(41)42)29(19)43-17-28(39)35-22-6-2-1-3-7-22/h1-16H,17H2,(H,35,39)
• InChIKey: WYIJYWMJUOQFTR-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 141.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.43
LogP ≤ 5	6.92
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-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide (CID 126314126) is 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide is O=C(COc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])Nc1ccccc1.

What is the InChIKey of 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?

The InChIKey is WYIJYWMJUOQFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19Cl2N5O6/c32-20-10-11-26-18(12-20)14-27(44-26)30-36-24-9-5-4-8-23(24)31(40)37(30)34-16-19-13-21(33)15-25(38(41)42)29(19)43-17-28(39)35-22-6-2-1-3-7-22/h1-16H,17H2,(H,35,39).

What are the key properties of 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?

2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide has a molecular weight of 628.43 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126314126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).