3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid

C25H19BrN4O6 — CID 126297451

About 3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid

3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid (PubChem CID 126297451) has the molecular formula C25H19BrN4O6 and a molecular weight of 551.35 g/mol. Its IUPAC name is 3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
• PubChem CID: 126297451
• Molecular Formula: C25H19BrN4O6
• Molecular Weight: 551.35 g/mol
• Exact Mass: 550.05
• IUPAC Name: 3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H19BrN4O6/c1-2-23-28-20-8-7-18(26)12-19(20)24(31)29(23)27-13-15-6-9-22(21(11-15)30(34)35)36-14-16-4-3-5-17(10-16)25(32)33/h3-13H,2,14H2,1H3,(H,32,33)
• InChIKey: AOTGEIYZQWJQRZ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 136.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.35
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid (CID 126297451) is 3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1.

What is the InChIKey of 3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid?

The InChIKey is AOTGEIYZQWJQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4O6/c1-2-23-28-20-8-7-18(26)12-19(20)24(31)29(23)27-13-15-6-9-22(21(11-15)30(34)35)36-14-16-4-3-5-17(10-16)25(32)33/h3-13H,2,14H2,1H3,(H,32,33).

What are the key properties of 3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid?

3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid has a molecular weight of 551.35 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126297451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).