3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid

C35H31I2N3O5 — CID 126283652

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

3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid (PubChem CID 126283652) has the molecular formula C35H31I2N3O5 and a molecular weight of 827.46 g/mol. Its IUPAC name is 3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
• PubChem CID: 126283652
• Molecular Formula: C35H31I2N3O5
• Molecular Weight: 827.46 g/mol
• Exact Mass: 827.04
• IUPAC Name: 3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCc3cccc(C(=O)O)c3)c(I)c2)cc1C(C)C
• InChI: InChI=1S/C35H31I2N3O5/c1-5-44-31-13-21(4)27(17-26(31)20(2)3)33-39-30-12-7-6-11-25(30)34(41)40(33)38-18-23-15-28(36)32(29(37)16-23)45-19-22-9-8-10-24(14-22)35(42)43/h6-18,20H,5,19H2,1-4H3,(H,42,43)
• InChIKey: APOMLOMGONHQLP-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.46
LogP ≤ 5	8.26
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 3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid (CID 126283652) is 3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCc3cccc(C(=O)O)c3)c(I)c2)cc1C(C)C.

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

The InChIKey is APOMLOMGONHQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31I2N3O5/c1-5-44-31-13-21(4)27(17-26(31)20(2)3)33-39-30-12-7-6-11-25(30)34(41)40(33)38-18-23-15-28(36)32(29(37)16-23)45-19-22-9-8-10-24(14-22)35(42)43/h6-18,20H,5,19H2,1-4H3,(H,42,43).

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

3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid has a molecular weight of 827.46 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126283652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).