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

C27H19BrN4O7 — CID 126312870

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

ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate (PubChem CID 126312870) has the molecular formula C27H19BrN4O7 and a molecular weight of 591.37 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate
• PubChem CID: 126312870
• Molecular Formula: C27H19BrN4O7
• Molecular Weight: 591.37 g/mol
• Exact Mass: 590.04
• IUPAC Name: ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H19BrN4O7/c1-2-37-25(33)15-38-23-9-7-16(11-21(23)32(35)36)14-29-31-26(30-20-6-4-3-5-19(20)27(31)34)24-13-17-12-18(28)8-10-22(17)39-24/h3-14H,2,15H2,1H3
• InChIKey: RLQIEOFARNRCPY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 139.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.37
LogP ≤ 5	5.30
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 ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate (CID 126312870) is ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate is CCOC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is RLQIEOFARNRCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN4O7/c1-2-37-25(33)15-38-23-9-7-16(11-21(23)32(35)36)14-29-31-26(30-20-6-4-3-5-19(20)27(31)34)24-13-17-12-18(28)8-10-22(17)39-24/h3-14H,2,15H2,1H3.

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

ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate has a molecular weight of 591.37 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate is sourced from PubChem (CID 126312870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).