3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid

C18H10I4O7 — CID 91258776

IUPAC3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc(I)c(OC(=O)C(=O)Cc2cc(I)c(O)c(I)c2)c(I)c1
InChIInChI=1S/C18H10I4O7/c19-9-1-7(2-10(20)15(9)25)6-14(24)18(28)29-16-11(21)3-8(4-12(16)22)5-13(23)17(26)27/h1-4,25H,5-6H2,(H,26,27)
InChIKeyIJBCHJUGFRHKSW-UHFFFAOYSA-N
MW845.89 g/mol
LogP3.72
Rot. Bonds7

About 3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid

3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid (PubChem CID 91258776) has the molecular formula C18H10I4O7 and a molecular weight of 845.89 g/mol. Its IUPAC name is 3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid
PubChem CID91258776
Molecular FormulaC18H10I4O7
Molecular Weight845.89 g/mol
Exact Mass845.66
IUPAC Name3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc(I)c(OC(=O)C(=O)Cc2cc(I)c(O)c(I)c2)c(I)c1
InChIInChI=1S/C18H10I4O7/c19-9-1-7(2-10(20)15(9)25)6-14(24)18(28)29-16-11(21)3-8(4-12(16)22)5-13(23)17(26)27/h1-4,25H,5-6H2,(H,26,27)
InChIKeyIJBCHJUGFRHKSW-UHFFFAOYSA-N
XLogP3.72
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500845.89
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid?
The IUPAC name of 3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid (CID 91258776) is 3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid?
The canonical SMILES for 3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid is O=C(O)C(=O)Cc1cc(I)c(OC(=O)C(=O)Cc2cc(I)c(O)c(I)c2)c(I)c1.
What is the InChIKey of 3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid?
The InChIKey is IJBCHJUGFRHKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10I4O7/c19-9-1-7(2-10(20)15(9)25)6-14(24)18(28)29-16-11(21)3-8(4-12(16)22)5-13(23)17(26)27/h1-4,25H,5-6H2,(H,26,27).
What are the key properties of 3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid?
3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid has a molecular weight of 845.89 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid is sourced from PubChem (CID 91258776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).