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

C35H31FI2N4O4 — CID 126289601

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

2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126289601) has the molecular formula C35H31FI2N4O4 and a molecular weight of 844.46 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-(3-fluorophenyl)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-(3-fluorophenyl)acetamide
• PubChem CID: 126289601
• Molecular Formula: C35H31FI2N4O4
• Molecular Weight: 844.46 g/mol
• Exact Mass: 844.04
• IUPAC Name: 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(=O)Nc3cccc(F)c3)c(I)c2)cc1C(C)C
• InChI: InChI=1S/C35H31FI2N4O4/c1-5-45-31-13-21(4)27(17-26(31)20(2)3)34-41-30-12-7-6-11-25(30)35(44)42(34)39-18-22-14-28(37)33(29(38)15-22)46-19-32(43)40-24-10-8-9-23(36)16-24/h6-18,20H,5,19H2,1-4H3,(H,40,43)
• InChIKey: RIHNJOOYDSNEML-UHFFFAOYSA-N
• XLogP: 8.14
• 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	844.46
LogP ≤ 5	8.14
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-(3-fluorophenyl)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-(3-fluorophenyl)acetamide (CID 126289601) is 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)acetamide is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(=O)Nc3cccc(F)c3)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-(3-fluorophenyl)acetamide?

The InChIKey is RIHNJOOYDSNEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FI2N4O4/c1-5-45-31-13-21(4)27(17-26(31)20(2)3)34-41-30-12-7-6-11-25(30)35(44)42(34)39-18-22-14-28(37)33(29(38)15-22)46-19-32(43)40-24-10-8-9-23(36)16-24/h6-18,20H,5,19H2,1-4H3,(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-(3-fluorophenyl)acetamide?

2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 844.46 g/mol, XLogP of 8.14, 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-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126289601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).