2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide

C23H16FIN4O4 — CID 126353823

About 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126353823) has the molecular formula C23H16FIN4O4 and a molecular weight of 558.31 g/mol. Its IUPAC name is 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126353823
• Molecular Formula: C23H16FIN4O4
• Molecular Weight: 558.31 g/mol
• Exact Mass: 558.02
• IUPAC Name: 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1I)Nc1ccccc1F
• InChI: InChI=1S/C23H16FIN4O4/c24-16-6-2-4-8-19(16)27-21(30)13-33-20-10-9-14(11-17(20)25)12-26-29-22(31)15-5-1-3-7-18(15)28-23(29)32/h1-12H,13H2,(H,27,30)(H,28,32)
• InChIKey: PIZSQPIWGUXLPR-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 105.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.31
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
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 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide (CID 126353823) is 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1I)Nc1ccccc1F.

What is the InChIKey of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is PIZSQPIWGUXLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FIN4O4/c24-16-6-2-4-8-19(16)27-21(30)13-33-20-10-9-14(11-17(20)25)12-26-29-22(31)15-5-1-3-7-18(15)28-23(29)32/h1-12H,13H2,(H,27,30)(H,28,32).

What are the key properties of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide?

2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 558.31 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126353823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).