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

C33H23BrClFN4O6 — CID 126289677

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

2-[3-bromo-2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126289677) has the molecular formula C33H23BrClFN4O6 and a molecular weight of 705.92 g/mol. Its IUPAC name is 2-[3-bromo-2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126289677
• Molecular Formula: C33H23BrClFN4O6
• Molecular Weight: 705.92 g/mol
• Exact Mass: 704.05
• IUPAC Name: 2-[3-bromo-2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C33H23BrClFN4O6/c1-43-24-8-5-9-25-22(24)15-27(46-25)32-39-23-7-4-3-6-21(23)33(42)40(32)37-16-18-14-26(44-2)31(30(35)29(18)34)45-17-28(41)38-20-12-10-19(36)11-13-20/h3-16H,17H2,1-2H3,(H,38,41)
• InChIKey: JFMUBIDZKGHAAN-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.92
LogP ≤ 5	7.28
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-[3-bromo-2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[3-bromo-2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126289677) is 2-[3-bromo-2-chloro-6-methoxy-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-[3-bromo-2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[3-bromo-2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is JFMUBIDZKGHAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrClFN4O6/c1-43-24-8-5-9-25-22(24)15-27(46-25)32-39-23-7-4-3-6-21(23)33(42)40(32)37-16-18-14-26(44-2)31(30(35)29(18)34)45-17-28(41)38-20-12-10-19(36)11-13-20/h3-16H,17H2,1-2H3,(H,38,41).

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

2-[3-bromo-2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 705.92 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126289677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).