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

C29H24BrN3O6 — CID 126296713

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

ethyl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]acetate (PubChem CID 126296713) has the molecular formula C29H24BrN3O6 and a molecular weight of 590.43 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]acetate
• PubChem CID: 126296713
• Molecular Formula: C29H24BrN3O6
• Molecular Weight: 590.43 g/mol
• Exact Mass: 589.08
• IUPAC Name: ethyl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OCC
• InChI: InChI=1S/C29H24BrN3O6/c1-3-36-24-14-18(13-21(30)27(24)38-17-26(34)37-4-2)16-31-33-28(25-15-19-9-5-8-12-23(19)39-25)32-22-11-7-6-10-20(22)29(33)35/h5-16H,3-4,17H2,1-2H3
• InChIKey: MGOAYIXZRIGJKI-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.43
LogP ≤ 5	5.80
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-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]acetate (CID 126296713) is ethyl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OCC.

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

The InChIKey is MGOAYIXZRIGJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O6/c1-3-36-24-14-18(13-21(30)27(24)38-17-26(34)37-4-2)16-31-33-28(25-15-19-9-5-8-12-23(19)39-25)32-22-11-7-6-10-20(22)29(33)35/h5-16H,3-4,17H2,1-2H3.

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

ethyl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]acetate has a molecular weight of 590.43 g/mol, XLogP of 5.80, 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-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126296713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).