[acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate

C16H14BrIO4 — CID 102385014

IUPAC[acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrIO4/c1-11(19)21-18(22-12(2)20)16-9-5-14(6-10-16)13-3-7-15(17)8-4-13/h3-10H,1-2H3
InChIKeyILBPLEUJYPBZOA-UHFFFAOYSA-N
MW477.09 g/mol
LogP4.75
Rot. Bonds4

About [acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate

[acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate (PubChem CID 102385014) has the molecular formula C16H14BrIO4 and a molecular weight of 477.09 g/mol. Its IUPAC name is [acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate
PubChem CID102385014
Molecular FormulaC16H14BrIO4
Molecular Weight477.09 g/mol
Exact Mass475.91
IUPAC Name[acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrIO4/c1-11(19)21-18(22-12(2)20)16-9-5-14(6-10-16)13-3-7-15(17)8-4-13/h3-10H,1-2H3
InChIKeyILBPLEUJYPBZOA-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.09
LogP ≤ 54.75
H-Bond Donors ≤ 50
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 [acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate?
The IUPAC name of [acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate (CID 102385014) is [acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate.
What is the SMILES notation for [acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate?
The canonical SMILES for [acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate is CC(=O)OI(OC(C)=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of [acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate?
The InChIKey is ILBPLEUJYPBZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrIO4/c1-11(19)21-18(22-12(2)20)16-9-5-14(6-10-16)13-3-7-15(17)8-4-13/h3-10H,1-2H3.
What are the key properties of [acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate?
[acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate has a molecular weight of 477.09 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[4-(4-bromophenyl)phenyl]-λ3-iodanyl] acetate is sourced from PubChem (CID 102385014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).