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

C36H34IN3O6 — CID 126288167

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

4-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126288167) has the molecular formula C36H34IN3O6 and a molecular weight of 731.59 g/mol. Its IUPAC name is 4-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126288167
• Molecular Formula: C36H34IN3O6
• Molecular Weight: 731.59 g/mol
• Exact Mass: 731.15
• IUPAC Name: 4-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C36H34IN3O6/c1-6-45-31-15-22(4)28(18-27(31)21(2)3)34-39-30-10-8-7-9-26(30)35(41)40(34)38-19-24-16-29(37)33(32(17-24)44-5)46-20-23-11-13-25(14-12-23)36(42)43/h7-19,21H,6,20H2,1-5H3,(H,42,43)
• InChIKey: FUCWMOJEZNDEND-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.59
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (CID 126288167) is 4-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1C(C)C.

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

The InChIKey is FUCWMOJEZNDEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34IN3O6/c1-6-45-31-15-22(4)28(18-27(31)21(2)3)34-39-30-10-8-7-9-26(30)35(41)40(34)38-19-24-16-29(37)33(32(17-24)44-5)46-20-23-11-13-25(14-12-23)36(42)43/h7-19,21H,6,20H2,1-5H3,(H,42,43).

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

4-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 731.59 g/mol, XLogP of 7.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126288167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).