4-(4-iodophenoxy)-2,4-dioxobutanoic acid

C10H7IO5 — CID 164747247

IUPAC4-(4-iodophenoxy)-2,4-dioxobutanoic acid
SMILESO=C(CC(=O)C(=O)O)Oc1ccc(I)cc1
InChIInChI=1S/C10H7IO5/c11-6-1-3-7(4-2-6)16-9(13)5-8(12)10(14)15/h1-4H,5H2,(H,14,15)
InChIKeyTZAHKHVLGOJCDR-UHFFFAOYSA-N
MW334.07 g/mol
LogP1.24
Rot. Bonds4

About 4-(4-iodophenoxy)-2,4-dioxobutanoic acid

4-(4-iodophenoxy)-2,4-dioxobutanoic acid (PubChem CID 164747247) has the molecular formula C10H7IO5 and a molecular weight of 334.07 g/mol. Its IUPAC name is 4-(4-iodophenoxy)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(4-iodophenoxy)-2,4-dioxobutanoic acid
PubChem CID164747247
Molecular FormulaC10H7IO5
Molecular Weight334.07 g/mol
Exact Mass333.93
IUPAC Name4-(4-iodophenoxy)-2,4-dioxobutanoic acid
SMILESO=C(CC(=O)C(=O)O)Oc1ccc(I)cc1
InChIInChI=1S/C10H7IO5/c11-6-1-3-7(4-2-6)16-9(13)5-8(12)10(14)15/h1-4H,5H2,(H,14,15)
InChIKeyTZAHKHVLGOJCDR-UHFFFAOYSA-N
XLogP1.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.07
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 4-(4-iodophenoxy)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(4-iodophenoxy)-2,4-dioxobutanoic acid (CID 164747247) is 4-(4-iodophenoxy)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(4-iodophenoxy)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(4-iodophenoxy)-2,4-dioxobutanoic acid is O=C(CC(=O)C(=O)O)Oc1ccc(I)cc1.
What is the InChIKey of 4-(4-iodophenoxy)-2,4-dioxobutanoic acid?
The InChIKey is TZAHKHVLGOJCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IO5/c11-6-1-3-7(4-2-6)16-9(13)5-8(12)10(14)15/h1-4H,5H2,(H,14,15).
What are the key properties of 4-(4-iodophenoxy)-2,4-dioxobutanoic acid?
4-(4-iodophenoxy)-2,4-dioxobutanoic acid has a molecular weight of 334.07 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenoxy)-2,4-dioxobutanoic acid is sourced from PubChem (CID 164747247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).