2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione

C19H14I4N2O6 — CID 70521136

About 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione

2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione (PubChem CID 70521136) has the molecular formula C19H14I4N2O6 and a molecular weight of 873.94 g/mol. Its IUPAC name is 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione
• PubChem CID: 70521136
• Molecular Formula: C19H14I4N2O6
• Molecular Weight: 873.94 g/mol
• Exact Mass: 873.70
• IUPAC Name: 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione
• SMILES: NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O=C1C=CC(=O)N1
• InChI: InChI=1S/C15H11I4NO4.C4H3NO2/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;6-3-1-2-4(7)5-3/h1-2,4-5,12,21H,3,20H2,(H,22,23);1-2H,(H,5,6,7)
• InChIKey: IKLOHXYLCVMYKR-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 138.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	873.94
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione?

The IUPAC name of 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione (CID 70521136) is 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione.

What is the SMILES notation for 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione?

The canonical SMILES for 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione is NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O=C1C=CC(=O)N1.

What is the InChIKey of 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione?

The InChIKey is IKLOHXYLCVMYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11I4NO4.C4H3NO2/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;6-3-1-2-4(7)5-3/h1-2,4-5,12,21H,3,20H2,(H,22,23);1-2H,(H,5,6,7).

What are the key properties of 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione?

2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione has a molecular weight of 873.94 g/mol, XLogP of 3.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione is sourced from PubChem (CID 70521136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).