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

C34H27BrN4O6 — CID 126293247

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

2-[2-bromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126293247) has the molecular formula C34H27BrN4O6 and a molecular weight of 667.52 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126293247
• Molecular Formula: C34H27BrN4O6
• Molecular Weight: 667.52 g/mol
• Exact Mass: 666.11
• IUPAC Name: 2-[2-bromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C34H27BrN4O6/c1-20-11-13-22(14-12-20)37-31(40)19-44-32-25(35)15-21(16-29(32)43-3)18-36-39-33(38-26-8-5-4-7-23(26)34(39)41)30-17-24-27(42-2)9-6-10-28(24)45-30/h4-18H,19H2,1-3H3,(H,37,40)
• InChIKey: YHWZTTMITDZTJY-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.52
LogP ≤ 5	6.80
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-[2-bromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126293247) is 2-[2-bromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is YHWZTTMITDZTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN4O6/c1-20-11-13-22(14-12-20)37-31(40)19-44-32-25(35)15-21(16-29(32)43-3)18-36-39-33(38-26-8-5-4-7-23(26)34(39)41)30-17-24-27(42-2)9-6-10-28(24)45-30/h4-18H,19H2,1-3H3,(H,37,40).

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

2-[2-bromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 667.52 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126293247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).