[4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium

C20H13F3I3O2+ — CID 165064101

IUPAC[4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium
SMILESCc1cc(Oc2cc(I)c(O)cc2I)ccc1[I+]c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F3I3O2/c1-11-8-14(28-19-10-15(24)18(27)9-16(19)25)6-7-17(11)26-13-4-2-12(3-5-13)20(21,22)23/h2-10H,1H3/p+1
InChIKeyRRKSYWUPHYEARC-UHFFFAOYSA-O
MW723.03 g/mol
LogP3.85
Rot. Bonds4

About [4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium

[4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium (PubChem CID 165064101) has the molecular formula C20H13F3I3O2+ and a molecular weight of 723.03 g/mol. Its IUPAC name is [4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium.

Molecular Properties

Compound Name[4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium
PubChem CID165064101
Molecular FormulaC20H13F3I3O2+
Molecular Weight723.03 g/mol
Exact Mass722.80
IUPAC Name[4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium
SMILESCc1cc(Oc2cc(I)c(O)cc2I)ccc1[I+]c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F3I3O2/c1-11-8-14(28-19-10-15(24)18(27)9-16(19)25)6-7-17(11)26-13-4-2-12(3-5-13)20(21,22)23/h2-10H,1H3/p+1
InChIKeyRRKSYWUPHYEARC-UHFFFAOYSA-O
XLogP3.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.03
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium?
The IUPAC name of [4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium (CID 165064101) is [4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium.
What is the SMILES notation for [4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium?
The canonical SMILES for [4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium is Cc1cc(Oc2cc(I)c(O)cc2I)ccc1[I+]c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium?
The InChIKey is RRKSYWUPHYEARC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12F3I3O2/c1-11-8-14(28-19-10-15(24)18(27)9-16(19)25)6-7-17(11)26-13-4-2-12(3-5-13)20(21,22)23/h2-10H,1H3/p+1.
What are the key properties of [4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium?
[4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium has a molecular weight of 723.03 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-2,5-diiodophenoxy)-2-methylphenyl]-[4-(trifluoromethyl)phenyl]iodanium is sourced from PubChem (CID 165064101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).