methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate

C28H20Br2ClN3O6 — CID 126297350

About methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate

methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate (PubChem CID 126297350) has the molecular formula C28H20Br2ClN3O6 and a molecular weight of 689.74 g/mol. Its IUPAC name is methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate
• PubChem CID: 126297350
• Molecular Formula: C28H20Br2ClN3O6
• Molecular Weight: 689.74 g/mol
• Exact Mass: 686.94
• IUPAC Name: methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)OC
• InChI: InChI=1S/C28H20Br2ClN3O6/c1-3-38-21-12-16(24(29)25(30)26(21)39-14-23(35)37-2)13-32-34-27(33-19-7-5-4-6-18(19)28(34)36)22-11-15-10-17(31)8-9-20(15)40-22/h4-13H,3,14H2,1-2H3
• InChIKey: WRPWODNWCQITEO-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.74
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
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 methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate?

The IUPAC name of methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate (CID 126297350) is methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate.

What is the SMILES notation for methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)OC.

What is the InChIKey of methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate?

The InChIKey is WRPWODNWCQITEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Br2ClN3O6/c1-3-38-21-12-16(24(29)25(30)26(21)39-14-23(35)37-2)13-32-34-27(33-19-7-5-4-6-18(19)28(34)36)22-11-15-10-17(31)8-9-20(15)40-22/h4-13H,3,14H2,1-2H3.

What are the key properties of methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate?

methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate has a molecular weight of 689.74 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126297350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).