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

C26H18BrN5O7 — CID 126306361

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

2-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide (PubChem CID 126306361) has the molecular formula C26H18BrN5O7 and a molecular weight of 592.36 g/mol. Its IUPAC name is 2-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide
• PubChem CID: 126306361
• Molecular Formula: C26H18BrN5O7
• Molecular Weight: 592.36 g/mol
• Exact Mass: 591.04
• IUPAC Name: 2-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c3)cc12
• InChI: InChI=1S/C26H18BrN5O7/c1-37-20-7-4-8-21-16(20)11-22(39-21)25-30-18-6-3-2-5-15(18)26(34)31(25)29-12-14-9-17(27)24(38-13-23(28)33)19(10-14)32(35)36/h2-12H,13H2,1H3,(H2,28,33)
• InChIKey: VDXZVDJOZXSSLB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 165.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.36
LogP ≤ 5	4.24
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-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide?

The IUPAC name of 2-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide (CID 126306361) is 2-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c3)cc12.

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

The InChIKey is VDXZVDJOZXSSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN5O7/c1-37-20-7-4-8-21-16(20)11-22(39-21)25-30-18-6-3-2-5-15(18)26(34)31(25)29-12-14-9-17(27)24(38-13-23(28)33)19(10-14)32(35)36/h2-12H,13H2,1H3,(H2,28,33).

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

2-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide has a molecular weight of 592.36 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide is sourced from PubChem (CID 126306361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).