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

C32H22BrN5O7 — CID 126286907

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

2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide (PubChem CID 126286907) has the molecular formula C32H22BrN5O7 and a molecular weight of 668.46 g/mol. Its IUPAC name is 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 126286907
• Molecular Formula: C32H22BrN5O7
• Molecular Weight: 668.46 g/mol
• Exact Mass: 667.07
• IUPAC Name: 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)cc([N+](=O)[O-])c3OCC(=O)Nc3ccccc3)cc12
• InChI: InChI=1S/C32H22BrN5O7/c1-43-26-12-7-13-27-23(26)16-28(45-27)31-36-24-11-6-5-10-22(24)32(40)37(31)34-17-19-14-20(33)15-25(38(41)42)30(19)44-18-29(39)35-21-8-3-2-4-9-21/h2-17H,18H2,1H3,(H,35,39)
• InChIKey: JUAMHUBKZFTPAO-UHFFFAOYSA-N
• XLogP: 6.39
• 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	668.46
LogP ≤ 5	6.39
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-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide (CID 126286907) is 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)cc([N+](=O)[O-])c3OCC(=O)Nc3ccccc3)cc12.

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

The InChIKey is JUAMHUBKZFTPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrN5O7/c1-43-26-12-7-13-27-23(26)16-28(45-27)31-36-24-11-6-5-10-22(24)32(40)37(31)34-17-19-14-20(33)15-25(38(41)42)30(19)44-18-29(39)35-21-8-3-2-4-9-21/h2-17H,18H2,1H3,(H,35,39).

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

2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide has a molecular weight of 668.46 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126286907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).