2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide

C33H23BrFN5O7 — CID 126307067

About 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126307067) has the molecular formula C33H23BrFN5O7 and a molecular weight of 700.48 g/mol. Its IUPAC name is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126307067
• Molecular Formula: C33H23BrFN5O7
• Molecular Weight: 700.48 g/mol
• Exact Mass: 699.08
• IUPAC Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C33H23BrFN5O7/c1-2-45-28-14-19(13-26(40(43)44)31(28)46-18-30(41)37-23-10-8-22(35)9-11-23)17-36-39-32(38-25-6-4-3-5-24(25)33(39)42)29-16-20-15-21(34)7-12-27(20)47-29/h3-17H,2,18H2,1H3,(H,37,41)
• InChIKey: YTHWOJDLSVBWKE-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 151.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.48
LogP ≤ 5	6.92
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-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide (CID 126307067) is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is YTHWOJDLSVBWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrFN5O7/c1-2-45-28-14-19(13-26(40(43)44)31(28)46-18-30(41)37-23-10-8-22(35)9-11-23)17-36-39-32(38-25-6-4-3-5-24(25)33(39)42)29-16-20-15-21(34)7-12-27(20)47-29/h3-17H,2,18H2,1H3,(H,37,41).

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

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 700.48 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126307067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).