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

C32H22ClN5O7 — CID 126286816

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

2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide (PubChem CID 126286816) has the molecular formula C32H22ClN5O7 and a molecular weight of 624.01 g/mol. Its IUPAC name is 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 126286816
• Molecular Formula: C32H22ClN5O7
• Molecular Weight: 624.01 g/mol
• Exact Mass: 623.12
• IUPAC Name: 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C32H22ClN5O7/c1-43-27-14-19(13-25(38(41)42)30(27)44-18-29(39)35-22-7-3-2-4-8-22)17-34-37-31(36-24-10-6-5-9-23(24)32(37)40)28-16-20-15-21(33)11-12-26(20)45-28/h2-17H,18H2,1H3,(H,35,39)
• InChIKey: KOLNYMHUSBRGIP-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 151.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.01
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide (CID 126286816) is 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1.

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

The InChIKey is KOLNYMHUSBRGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClN5O7/c1-43-27-14-19(13-25(38(41)42)30(27)44-18-29(39)35-22-7-3-2-4-8-22)17-34-37-31(36-24-10-6-5-9-23(24)32(37)40)28-16-20-15-21(33)11-12-26(20)45-28/h2-17H,18H2,1H3,(H,35,39).

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

2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide has a molecular weight of 624.01 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126286816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).