2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide

C33H25BrN4O5 — CID 126302469

About 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 126302469) has the molecular formula C33H25BrN4O5 and a molecular weight of 637.49 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126302469
• Molecular Formula: C33H25BrN4O5
• Molecular Weight: 637.49 g/mol
• Exact Mass: 636.10
• IUPAC Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C33H25BrN4O5/c1-2-41-28-17-21(16-25(34)31(28)42-20-30(39)36-23-11-4-3-5-12-23)19-35-38-32(29-18-22-10-6-9-15-27(22)43-29)37-26-14-8-7-13-24(26)33(38)40/h3-19H,2,20H2,1H3,(H,36,39)
• InChIKey: SWAKZBLTKAAENH-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.49
LogP ≤ 5	6.87
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-bromo-6-ethoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide (CID 126302469) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide?

The InChIKey is SWAKZBLTKAAENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrN4O5/c1-2-41-28-17-21(16-25(34)31(28)42-20-30(39)36-23-11-4-3-5-12-23)19-35-38-32(29-18-22-10-6-9-15-27(22)43-29)37-26-14-8-7-13-24(26)33(38)40/h3-19H,2,20H2,1H3,(H,36,39).

What are the key properties of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide?

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 637.49 g/mol, XLogP of 6.87, 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-bromo-6-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126302469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).