[2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate

C26H27I4NO8 — CID 154609304

About [2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate

[2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate (PubChem CID 154609304) has the molecular formula C26H27I4NO8 and a molecular weight of 989.12 g/mol. Its IUPAC name is [2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate.

Molecular Properties

• Compound Name: [2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate
• PubChem CID: 154609304
• Molecular Formula: C26H27I4NO8
• Molecular Weight: 989.12 g/mol
• Exact Mass: 988.79
• IUPAC Name: [2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate
• SMILES: CC(C)(OC(=O)C(COC(=O)c1cc(I)cc(I)c1O)COC(=O)c1cc(I)cc(I)c1O)C1CCNCC1
• InChI: InChI=1S/C26H27I4NO8/c1-26(2,14-3-5-31-6-4-14)39-23(34)13(11-37-24(35)17-7-15(27)9-19(29)21(17)32)12-38-25(36)18-8-16(28)10-20(30)22(18)33/h7-10,13-14,31-33H,3-6,11-12H2,1-2H3
• InChIKey: RNJBZBCIEBGOJQ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.12
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate?

The IUPAC name of [2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate (CID 154609304) is [2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate.

What is the SMILES notation for [2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate?

The canonical SMILES for [2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate is CC(C)(OC(=O)C(COC(=O)c1cc(I)cc(I)c1O)COC(=O)c1cc(I)cc(I)c1O)C1CCNCC1.

What is the InChIKey of [2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate?

The InChIKey is RNJBZBCIEBGOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27I4NO8/c1-26(2,14-3-5-31-6-4-14)39-23(34)13(11-37-24(35)17-7-15(27)9-19(29)21(17)32)12-38-25(36)18-8-16(28)10-20(30)22(18)33/h7-10,13-14,31-33H,3-6,11-12H2,1-2H3.

What are the key properties of [2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate?

[2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate has a molecular weight of 989.12 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate is sourced from PubChem (CID 154609304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).