2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide

C34H26BrFN4O6 — CID 126310348

About 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126310348) has the molecular formula C34H26BrFN4O6 and a molecular weight of 685.51 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126310348
• Molecular Formula: C34H26BrFN4O6
• Molecular Weight: 685.51 g/mol
• Exact Mass: 684.10
• IUPAC Name: 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C34H26BrFN4O6/c1-3-44-29-16-20(15-25(35)32(29)45-19-31(41)38-22-13-11-21(36)12-14-22)18-37-40-33(39-26-8-5-4-7-23(26)34(40)42)30-17-24-27(43-2)9-6-10-28(24)46-30/h4-18H,3,19H2,1-2H3,(H,38,41)
• InChIKey: JGZYWYCSEUATNH-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.51
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
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 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126310348) is 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is JGZYWYCSEUATNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrFN4O6/c1-3-44-29-16-20(15-25(35)32(29)45-19-31(41)38-22-13-11-21(36)12-14-22)18-37-40-33(39-26-8-5-4-7-23(26)34(40)42)30-17-24-27(43-2)9-6-10-28(24)46-30/h4-18H,3,19H2,1-2H3,(H,38,41).

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

2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 685.51 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126310348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).