ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate

C28H21BrClN3O6 — CID 126306769

About ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate

ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate (PubChem CID 126306769) has the molecular formula C28H21BrClN3O6 and a molecular weight of 610.85 g/mol. Its IUPAC name is ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate
• PubChem CID: 126306769
• Molecular Formula: C28H21BrClN3O6
• Molecular Weight: 610.85 g/mol
• Exact Mass: 609.03
• IUPAC Name: ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1cc(Br)c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C28H21BrClN3O6/c1-3-37-26(34)15-38-24-13-20(29)17(12-23(24)36-2)14-31-33-27(32-21-7-5-4-6-19(21)28(33)35)25-11-16-10-18(30)8-9-22(16)39-25/h4-14H,3,15H2,1-2H3
• InChIKey: XKVWKPFDYFLPOS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.85
LogP ≤ 5	6.06
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 ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate (CID 126306769) is ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1cc(Br)c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OC.

What is the InChIKey of ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate?

The InChIKey is XKVWKPFDYFLPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrClN3O6/c1-3-37-26(34)15-38-24-13-20(29)17(12-23(24)36-2)14-31-33-27(32-21-7-5-4-6-19(21)28(33)35)25-11-16-10-18(30)8-9-22(16)39-25/h4-14H,3,15H2,1-2H3.

What are the key properties of ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate?

ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate has a molecular weight of 610.85 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126306769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).