methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate

C32H25BrN4O5 — CID 126309530

About methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate

methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate (PubChem CID 126309530) has the molecular formula C32H25BrN4O5 and a molecular weight of 625.48 g/mol. Its IUPAC name is methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate
• PubChem CID: 126309530
• Molecular Formula: C32H25BrN4O5
• Molecular Weight: 625.48 g/mol
• Exact Mass: 624.10
• IUPAC Name: methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)c2C)cc1
• InChI: InChI=1S/C32H25BrN4O5/c1-19-14-22(20(2)36(19)24-9-11-25(12-10-24)41-18-30(38)40-3)17-34-37-31(35-27-7-5-4-6-26(27)32(37)39)29-16-21-15-23(33)8-13-28(21)42-29/h4-17H,18H2,1-3H3
• InChIKey: IPEPJBZSXISXPP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 100.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.48
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate?

The IUPAC name of methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate (CID 126309530) is methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate?

The canonical SMILES for methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate is COC(=O)COc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)c2C)cc1.

What is the InChIKey of methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate?

The InChIKey is IPEPJBZSXISXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrN4O5/c1-19-14-22(20(2)36(19)24-9-11-25(12-10-24)41-18-30(38)40-3)17-34-37-31(35-27-7-5-4-6-26(27)32(37)39)29-16-21-15-23(33)8-13-28(21)42-29/h4-17H,18H2,1-3H3.

What are the key properties of methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate?

methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate has a molecular weight of 625.48 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate is sourced from PubChem (CID 126309530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).