2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one

C30H27BrIN3O4 — CID 126294333

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126294333) has the molecular formula C30H27BrIN3O4 and a molecular weight of 700.37 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126294333
• Molecular Formula: C30H27BrIN3O4
• Molecular Weight: 700.37 g/mol
• Exact Mass: 699.02
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(C)(C)C
• InChI: InChI=1S/C30H27BrIN3O4/c1-5-37-25-13-18(12-22(32)27(25)38-17-30(2,3)4)16-33-35-28(34-23-9-7-6-8-21(23)29(35)36)26-15-19-14-20(31)10-11-24(19)39-26/h6-16H,5,17H2,1-4H3
• InChIKey: DNRHPKHIKWFMPT-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.37
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one (CID 126294333) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(C)(C)C.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is DNRHPKHIKWFMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrIN3O4/c1-5-37-25-13-18(12-22(32)27(25)38-17-30(2,3)4)16-33-35-28(34-23-9-7-6-8-21(23)29(35)36)26-15-19-14-20(31)10-11-24(19)39-26/h6-16H,5,17H2,1-4H3.

What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 700.37 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).