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

C27H23BrN4O6 — CID 126321770

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

4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid (PubChem CID 126321770) has the molecular formula C27H23BrN4O6 and a molecular weight of 579.41 g/mol. Its IUPAC name is 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
• PubChem CID: 126321770
• Molecular Formula: C27H23BrN4O6
• Molecular Weight: 579.41 g/mol
• Exact Mass: 578.08
• IUPAC Name: 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H23BrN4O6/c1-2-3-4-25-30-22-11-10-20(28)14-21(22)26(33)31(25)29-15-18-7-12-24(23(13-18)32(36)37)38-16-17-5-8-19(9-6-17)27(34)35/h5-15H,2-4,16H2,1H3,(H,34,35)
• InChIKey: JJFUHUSDTCXIKD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 136.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.41
LogP ≤ 5	5.57
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-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid (CID 126321770) is 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1.

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

The InChIKey is JJFUHUSDTCXIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O6/c1-2-3-4-25-30-22-11-10-20(28)14-21(22)26(33)31(25)29-15-18-7-12-24(23(13-18)32(36)37)38-16-17-5-8-19(9-6-17)27(34)35/h5-15H,2-4,16H2,1H3,(H,34,35).

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

4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid has a molecular weight of 579.41 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126321770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).