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

C17H10F3I4NO5 — CID 12831640

IUPAC3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(=O)C(F)(F)F
InChIInChI=1S/C17H10F3I4NO5/c18-17(19,20)16(29)25-12(15(27)28)3-6-1-10(23)14(11(24)2-6)30-7-4-8(21)13(26)9(22)5-7/h1-2,4-5,12,26H,3H2,(H,25,29)(H,27,28)
InChIKeyYYNPMMANXKYXCN-UHFFFAOYSA-N
MW872.88 g/mol
LogP5.28
Rot. Bonds6

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

3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 12831640) has the molecular formula C17H10F3I4NO5 and a molecular weight of 872.88 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID12831640
Molecular FormulaC17H10F3I4NO5
Molecular Weight872.88 g/mol
Exact Mass872.67
IUPAC Name3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(=O)C(F)(F)F
InChIInChI=1S/C17H10F3I4NO5/c18-17(19,20)16(29)25-12(15(27)28)3-6-1-10(23)14(11(24)2-6)30-7-4-8(21)13(26)9(22)5-7/h1-2,4-5,12,26H,3H2,(H,25,29)(H,27,28)
InChIKeyYYNPMMANXKYXCN-UHFFFAOYSA-N
XLogP5.28
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.88
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 12831640) is 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(=O)C(F)(F)F.
What is the InChIKey of 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is YYNPMMANXKYXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3I4NO5/c18-17(19,20)16(29)25-12(15(27)28)3-6-1-10(23)14(11(24)2-6)30-7-4-8(21)13(26)9(22)5-7/h1-2,4-5,12,26H,3H2,(H,25,29)(H,27,28).
What are the key properties of 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 872.88 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 12831640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).