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

C33H24Br2N4O5 — CID 126314730

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

2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126314730) has the molecular formula C33H24Br2N4O5 and a molecular weight of 716.39 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126314730
• Molecular Formula: C33H24Br2N4O5
• Molecular Weight: 716.39 g/mol
• Exact Mass: 714.01
• IUPAC Name: 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(OCC(=O)Nc4ccccc4C)c(Br)c3)cc12
• InChI: InChI=1S/C33H24Br2N4O5/c1-19-8-3-5-10-25(19)37-30(40)18-43-31-23(34)14-20(15-24(31)35)17-36-39-32(38-26-11-6-4-9-21(26)33(39)41)29-16-22-27(42-2)12-7-13-28(22)44-29/h3-17H,18H2,1-2H3,(H,37,40)
• InChIKey: XWLRWXZAUBYJIG-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.39
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126314730) is 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(OCC(=O)Nc4ccccc4C)c(Br)c3)cc12.

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

The InChIKey is XWLRWXZAUBYJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Br2N4O5/c1-19-8-3-5-10-25(19)37-30(40)18-43-31-23(34)14-20(15-24(31)35)17-36-39-32(38-26-11-6-4-9-21(26)33(39)41)29-16-22-27(42-2)12-7-13-28(22)44-29/h3-17H,18H2,1-2H3,(H,37,40).

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

2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 716.39 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126314730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).