2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetic acid

C25H15BrN4O7 — CID 126311265

About 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetic acid

2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetic acid (PubChem CID 126311265) has the molecular formula C25H15BrN4O7 and a molecular weight of 563.32 g/mol. Its IUPAC name is 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetic acid
• PubChem CID: 126311265
• Molecular Formula: C25H15BrN4O7
• Molecular Weight: 563.32 g/mol
• Exact Mass: 562.01
• IUPAC Name: 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetic acid
• SMILES: O=C(O)COc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H15BrN4O7/c26-16-8-9-20-15(10-16)11-21(37-20)24-28-18-6-2-1-5-17(18)25(33)29(24)27-12-14-4-3-7-19(30(34)35)23(14)36-13-22(31)32/h1-12H,13H2,(H,31,32)
• InChIKey: MUKNAIVQXUERIS-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 150.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.32
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetic acid?

The IUPAC name of 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetic acid (CID 126311265) is 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetic acid is O=C(O)COc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-].

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

The InChIKey is MUKNAIVQXUERIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrN4O7/c26-16-8-9-20-15(10-16)11-21(37-20)24-28-18-6-2-1-5-17(18)25(33)29(24)27-12-14-4-3-7-19(30(34)35)23(14)36-13-22(31)32/h1-12H,13H2,(H,31,32).

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

2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetic acid has a molecular weight of 563.32 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetic acid is sourced from PubChem (CID 126311265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).