ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate

C29H23BrClN3O6 — CID 126311822

About ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate

ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate (PubChem CID 126311822) has the molecular formula C29H23BrClN3O6 and a molecular weight of 624.87 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
• PubChem CID: 126311822
• Molecular Formula: C29H23BrClN3O6
• Molecular Weight: 624.87 g/mol
• Exact Mass: 623.05
• IUPAC Name: ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1OCC
• InChI: InChI=1S/C29H23BrClN3O6/c1-3-37-24-12-17(11-21(31)27(24)39-16-26(35)38-4-2)15-32-34-28(33-22-8-6-5-7-20(22)29(34)36)25-14-18-13-19(30)9-10-23(18)40-25/h5-15H,3-4,16H2,1-2H3
• InChIKey: NIMOUVCPWJAAOL-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.87
LogP ≤ 5	6.45
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-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate (CID 126311822) is ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate is CCOC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1OCC.

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

The InChIKey is NIMOUVCPWJAAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrClN3O6/c1-3-37-24-12-17(11-21(31)27(24)39-16-26(35)38-4-2)15-32-34-28(33-22-8-6-5-7-20(22)29(34)36)25-14-18-13-19(30)9-10-23(18)40-25/h5-15H,3-4,16H2,1-2H3.

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

ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate has a molecular weight of 624.87 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126311822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).