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

C30H26BrN3O7 — CID 126311960

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

ethyl 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126311960) has the molecular formula C30H26BrN3O7 and a molecular weight of 620.46 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126311960
• Molecular Formula: C30H26BrN3O7
• Molecular Weight: 620.46 g/mol
• Exact Mass: 619.10
• IUPAC Name: ethyl 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OCC
• InChI: InChI=1S/C30H26BrN3O7/c1-4-38-25-14-18(13-21(31)28(25)40-17-27(35)39-5-2)16-32-34-29(33-22-10-7-6-9-19(22)30(34)36)26-15-20-23(37-3)11-8-12-24(20)41-26/h6-16H,4-5,17H2,1-3H3
• InChIKey: OLJMZOIQCLEVAY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 114.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.46
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126311960) is ethyl 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OCC.

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

The InChIKey is OLJMZOIQCLEVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN3O7/c1-4-38-25-14-18(13-21(31)28(25)40-17-27(35)39-5-2)16-32-34-29(33-22-10-7-6-9-19(22)30(34)36)26-15-20-23(37-3)11-8-12-24(20)41-26/h6-16H,4-5,17H2,1-3H3.

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

ethyl 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 620.46 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126311960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).