methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate

C26H16BrClN4O7 — CID 126292266

About methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate

methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate (PubChem CID 126292266) has the molecular formula C26H16BrClN4O7 and a molecular weight of 611.79 g/mol. Its IUPAC name is methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate
• PubChem CID: 126292266
• Molecular Formula: C26H16BrClN4O7
• Molecular Weight: 611.79 g/mol
• Exact Mass: 609.99
• IUPAC Name: methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate
• SMILES: COC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H16BrClN4O7/c1-37-23(33)13-38-24-18(28)8-14(9-20(24)32(35)36)12-29-31-25(30-19-5-3-2-4-17(19)26(31)34)22-11-15-10-16(27)6-7-21(15)39-22/h2-12H,13H2,1H3
• InChIKey: XTEPWIHXWDPEAW-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 139.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate?

The IUPAC name of methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate (CID 126292266) is methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate?

The canonical SMILES for methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate is COC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

What is the InChIKey of methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate?

The InChIKey is XTEPWIHXWDPEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrClN4O7/c1-37-23(33)13-38-24-18(28)8-14(9-20(24)32(35)36)12-29-31-25(30-19-5-3-2-4-17(19)26(31)34)22-11-15-10-16(27)6-7-21(15)39-22/h2-12H,13H2,1H3.

What are the key properties of methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate?

methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate has a molecular weight of 611.79 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]acetate is sourced from PubChem (CID 126292266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).