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

C26H21BrN4O6 — CID 126325526

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

4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 126325526) has the molecular formula C26H21BrN4O6 and a molecular weight of 565.38 g/mol. Its IUPAC name is 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
• PubChem CID: 126325526
• Molecular Formula: C26H21BrN4O6
• Molecular Weight: 565.38 g/mol
• Exact Mass: 564.06
• IUPAC Name: 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H21BrN4O6/c1-2-4-23-29-21-12-11-19(27)13-20(21)25(32)30(23)28-14-18-5-3-6-22(31(35)36)24(18)37-15-16-7-9-17(10-8-16)26(33)34/h3,5-14H,2,4,15H2,1H3,(H,33,34)
• InChIKey: FFMPGEAFFSRGPT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 136.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.38
LogP ≤ 5	5.18
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 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid (CID 126325526) is 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is FFMPGEAFFSRGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O6/c1-2-4-23-29-21-12-11-19(27)13-20(21)25(32)30(23)28-14-18-5-3-6-22(31(35)36)24(18)37-15-16-7-9-17(10-8-16)26(33)34/h3,5-14H,2,4,15H2,1H3,(H,33,34).

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

4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 565.38 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126325526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).