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

C27H23BrIN3O4 — CID 126327556

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

3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid (PubChem CID 126327556) has the molecular formula C27H23BrIN3O4 and a molecular weight of 660.31 g/mol. Its IUPAC name is 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
• PubChem CID: 126327556
• Molecular Formula: C27H23BrIN3O4
• Molecular Weight: 660.31 g/mol
• Exact Mass: 658.99
• IUPAC Name: 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)c(I)c1
• InChI: InChI=1S/C27H23BrIN3O4/c1-2-3-7-25-31-23-10-9-20(28)14-21(23)26(33)32(25)30-15-17-8-11-24(22(29)13-17)36-16-18-5-4-6-19(12-18)27(34)35/h4-6,8-15H,2-3,7,16H2,1H3,(H,34,35)
• InChIKey: HLKAFTBJAFJSEF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.31
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid (CID 126327556) is 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)c(I)c1.

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

The InChIKey is HLKAFTBJAFJSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrIN3O4/c1-2-3-7-25-31-23-10-9-20(28)14-21(23)26(33)32(25)30-15-17-8-11-24(22(29)13-17)36-16-18-5-4-6-19(12-18)27(34)35/h4-6,8-15H,2-3,7,16H2,1H3,(H,34,35).

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

3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid has a molecular weight of 660.31 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126327556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).