methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C18H12F3I4NO5 — CID 125409147

About methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 125409147) has the molecular formula C18H12F3I4NO5 and a molecular weight of 886.91 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
• PubChem CID: 125409147
• Molecular Formula: C18H12F3I4NO5
• Molecular Weight: 886.91 g/mol
• Exact Mass: 886.68
• IUPAC Name: methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
• SMILES: COC(=O)[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C18H12F3I4NO5/c1-30-16(28)13(26-17(29)18(19,20)21)4-7-2-11(24)15(12(25)3-7)31-8-5-9(22)14(27)10(23)6-8/h2-3,5-6,13,27H,4H2,1H3,(H,26,29)/t13-/m0/s1
• InChIKey: LJZOPJWCLTTXIL-ZDUSSCGKSA-N
• XLogP: 5.37
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.91
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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 methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?

The IUPAC name of methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 125409147) is methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(=O)C(F)(F)F.

What is the InChIKey of methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?

The InChIKey is LJZOPJWCLTTXIL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H12F3I4NO5/c1-30-16(28)13(26-17(29)18(19,20)21)4-7-2-11(24)15(12(25)3-7)31-8-5-9(22)14(27)10(23)6-8/h2-3,5-6,13,27H,4H2,1H3,(H,26,29)/t13-/m0/s1.

What are the key properties of methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?

methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 886.91 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 125409147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).