2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

C34H27BrN4O5 — CID 126313993

About 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126313993) has the molecular formula C34H27BrN4O5 and a molecular weight of 651.52 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126313993
• Molecular Formula: C34H27BrN4O5
• Molecular Weight: 651.52 g/mol
• Exact Mass: 650.12
• IUPAC Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C34H27BrN4O5/c1-3-42-29-17-23(25(35)18-30(29)43-20-32(40)37-26-13-7-4-10-21(26)2)19-36-39-33(31-16-22-11-5-9-15-28(22)44-31)38-27-14-8-6-12-24(27)34(39)41/h4-19H,3,20H2,1-2H3,(H,37,40)
• InChIKey: VFGIRHYNOOZEOS-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.52
LogP ≤ 5	7.18
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]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126313993) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is VFGIRHYNOOZEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN4O5/c1-3-42-29-17-23(25(35)18-30(29)43-20-32(40)37-26-13-7-4-10-21(26)2)19-36-39-33(31-16-22-11-5-9-15-28(22)44-31)38-27-14-8-6-12-24(27)34(39)41/h4-19H,3,20H2,1-2H3,(H,37,40).

What are the key properties of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 651.52 g/mol, XLogP of 7.18, 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]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126313993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).