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

C32H22BrClIN3O4 — CID 126309449

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126309449) has the molecular formula C32H22BrClIN3O4 and a molecular weight of 754.81 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126309449
• Molecular Formula: C32H22BrClIN3O4
• Molecular Weight: 754.81 g/mol
• Exact Mass: 752.95
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C32H22BrClIN3O4/c1-2-40-28-14-19(13-25(35)30(28)41-18-20-7-3-5-9-24(20)34)17-36-38-31(37-26-10-6-4-8-23(26)32(38)39)29-16-21-15-22(33)11-12-27(21)42-29/h3-17H,2,18H2,1H3
• InChIKey: HZZHFMKONTYCRK-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.81
LogP ≤ 5	8.69
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-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one (CID 126309449) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1Cl.

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

The InChIKey is HZZHFMKONTYCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrClIN3O4/c1-2-40-28-14-19(13-25(35)30(28)41-18-20-7-3-5-9-24(20)34)17-36-38-31(37-26-10-6-4-8-23(26)32(38)39)29-16-21-15-22(33)11-12-27(21)42-29/h3-17H,2,18H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 754.81 g/mol, XLogP of 8.69, 8 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-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126309449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).