[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate

C29H25I4NO8 — CID 154609301

About [3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate

[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate (PubChem CID 154609301) has the molecular formula C29H25I4NO8 and a molecular weight of 1023.13 g/mol. Its IUPAC name is [3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate.

Molecular Properties

• Compound Name: [3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate
• PubChem CID: 154609301
• Molecular Formula: C29H25I4NO8
• Molecular Weight: 1023.13 g/mol
• Exact Mass: 1022.78
• IUPAC Name: [3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate
• SMILES: CC(C)(OC(=O)c1cc(OC(=O)c2cc(I)cc(I)c2O)cc(OC(=O)c2cc(I)cc(I)c2O)c1)C1CCNCC1
• InChI: InChI=1S/C29H25I4NO8/c1-29(2,15-3-5-34-6-4-15)42-26(37)14-7-18(40-27(38)20-9-16(30)11-22(32)24(20)35)13-19(8-14)41-28(39)21-10-17(31)12-23(33)25(21)36/h7-13,15,34-36H,3-6H2,1-2H3
• InChIKey: LUNNSVYIVPGLBW-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.13
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate?

The IUPAC name of [3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate (CID 154609301) is [3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate.

What is the SMILES notation for [3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate?

The canonical SMILES for [3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate is CC(C)(OC(=O)c1cc(OC(=O)c2cc(I)cc(I)c2O)cc(OC(=O)c2cc(I)cc(I)c2O)c1)C1CCNCC1.

What is the InChIKey of [3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate?

The InChIKey is LUNNSVYIVPGLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25I4NO8/c1-29(2,15-3-5-34-6-4-15)42-26(37)14-7-18(40-27(38)20-9-16(30)11-22(32)24(20)35)13-19(8-14)41-28(39)21-10-17(31)12-23(33)25(21)36/h7-13,15,34-36H,3-6H2,1-2H3.

What are the key properties of [3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate?

[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate has a molecular weight of 1023.13 g/mol, XLogP of 6.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate is sourced from PubChem (CID 154609301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).