2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide

C36H34I2N4O4 — CID 126312317

About 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide

2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126312317) has the molecular formula C36H34I2N4O4 and a molecular weight of 840.50 g/mol. Its IUPAC name is 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126312317
• Molecular Formula: C36H34I2N4O4
• Molecular Weight: 840.50 g/mol
• Exact Mass: 840.07
• IUPAC Name: 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(=O)Nc3ccccc3C)c(I)c2)cc1C(C)C
• InChI: InChI=1S/C36H34I2N4O4/c1-6-45-32-15-23(5)27(18-26(32)21(2)3)35-41-31-14-10-8-12-25(31)36(44)42(35)39-19-24-16-28(37)34(29(38)17-24)46-20-33(43)40-30-13-9-7-11-22(30)4/h7-19,21H,6,20H2,1-5H3,(H,40,43)
• InChIKey: PCEAJRQEQQBKMJ-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.50
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide (CID 126312317) is 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(=O)Nc3ccccc3C)c(I)c2)cc1C(C)C.

What is the InChIKey of 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is PCEAJRQEQQBKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34I2N4O4/c1-6-45-32-15-23(5)27(18-26(32)21(2)3)35-41-31-14-10-8-12-25(31)36(44)42(35)39-19-24-16-28(37)34(29(38)17-24)46-20-33(43)40-30-13-9-7-11-22(30)4/h7-19,21H,6,20H2,1-5H3,(H,40,43).

What are the key properties of 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide?

2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 840.50 g/mol, XLogP of 8.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126312317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).