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

C34H26Br2N4O5 — CID 126294536

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

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,3-dibromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126294536) has the molecular formula C34H26Br2N4O5 and a molecular weight of 730.41 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,3-dibromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,3-dibromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126294536
• Molecular Formula: C34H26Br2N4O5
• Molecular Weight: 730.41 g/mol
• Exact Mass: 728.03
• IUPAC Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,3-dibromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C34H26Br2N4O5/c1-3-43-27-17-22(30(35)31(36)32(27)44-19-29(41)38-23-14-12-20(2)13-15-23)18-37-40-33(28-16-21-8-4-7-11-26(21)45-28)39-25-10-6-5-9-24(25)34(40)42/h4-18H,3,19H2,1-2H3,(H,38,41)
• InChIKey: GTSAGEWBKORSMR-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.41
LogP ≤ 5	7.94
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-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,3-dibromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,3-dibromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126294536) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,3-dibromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,3-dibromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is GTSAGEWBKORSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Br2N4O5/c1-3-43-27-17-22(30(35)31(36)32(27)44-19-29(41)38-23-14-12-20(2)13-15-23)18-37-40-33(28-16-21-8-4-7-11-26(21)45-28)39-25-10-6-5-9-24(25)34(40)42/h4-18H,3,19H2,1-2H3,(H,38,41).

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

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,3-dibromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 730.41 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,3-dibromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126294536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).