4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid

C17H19I2NO7 — CID 155296666

About 4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid

4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 155296666) has the molecular formula C17H19I2NO7 and a molecular weight of 603.15 g/mol. Its IUPAC name is 4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
• PubChem CID: 155296666
• Molecular Formula: C17H19I2NO7
• Molecular Weight: 603.15 g/mol
• Exact Mass: 602.93
• IUPAC Name: 4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
• SMILES: Cc1c(C(=O)O)c(I)c(NC(=O)C2COC(C(C)C)OC2)c(I)c1C(=O)O
• InChI: InChI=1S/C17H19I2NO7/c1-6(2)17-26-4-8(5-27-17)14(21)20-13-11(18)9(15(22)23)7(3)10(12(13)19)16(24)25/h6,8,17H,4-5H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)
• InChIKey: OLPGXELBMUPYQB-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.15
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid (CID 155296666) is 4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)c(I)c(NC(=O)C2COC(C(C)C)OC2)c(I)c1C(=O)O.

What is the InChIKey of 4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid?

The InChIKey is OLPGXELBMUPYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19I2NO7/c1-6(2)17-26-4-8(5-27-17)14(21)20-13-11(18)9(15(22)23)7(3)10(12(13)19)16(24)25/h6,8,17H,4-5H2,1-3H3,(H,20,21)(H,22,23)(H,24,25).

What are the key properties of 4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid?

4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 603.15 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diiodo-2-methyl-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 155296666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).