2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide

C34H25BrCl2N4O6 — CID 126308409

About 2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide

2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126308409) has the molecular formula C34H25BrCl2N4O6 and a molecular weight of 736.41 g/mol. Its IUPAC name is 2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126308409
• Molecular Formula: C34H25BrCl2N4O6
• Molecular Weight: 736.41 g/mol
• Exact Mass: 734.03
• IUPAC Name: 2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C34H25BrCl2N4O6/c1-3-45-27-15-19(30(35)31(37)32(27)46-18-29(42)39-21-13-11-20(36)12-14-21)17-38-41-33(40-24-8-5-4-7-22(24)34(41)43)28-16-23-25(44-2)9-6-10-26(23)47-28/h4-17H,3,18H2,1-2H3,(H,39,42)
• InChIKey: CJQKZXKFRAQALD-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.41
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126308409) is 2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is CJQKZXKFRAQALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25BrCl2N4O6/c1-3-45-27-15-19(30(35)31(37)32(27)46-18-29(42)39-21-13-11-20(36)12-14-21)17-38-41-33(40-24-8-5-4-7-22(24)34(41)43)28-16-23-25(44-2)9-6-10-26(23)47-28/h4-17H,3,18H2,1-2H3,(H,39,42).

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

2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 736.41 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126308409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).