2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate

C15H7F2I2O6- — CID 164747728

IUPAC2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate
SMILESO=C(Oc1ccc(OC(F)(F)C(=O)[O-])cc1)c1cc(I)cc(I)c1O
InChIInChI=1S/C15H8F2I2O6/c16-15(17,14(22)23)25-9-3-1-8(2-4-9)24-13(21)10-5-7(18)6-11(19)12(10)20/h1-6,20H,(H,22,23)/p-1
InChIKeyVTXHLXKKKKPRDK-UHFFFAOYSA-M
MW575.02 g/mol
LogP2.54
Rot. Bonds5

About 2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate

2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate (PubChem CID 164747728) has the molecular formula C15H7F2I2O6- and a molecular weight of 575.02 g/mol. Its IUPAC name is 2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate.

Molecular Properties

Compound Name2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate
PubChem CID164747728
Molecular FormulaC15H7F2I2O6-
Molecular Weight575.02 g/mol
Exact Mass574.83
IUPAC Name2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate
SMILESO=C(Oc1ccc(OC(F)(F)C(=O)[O-])cc1)c1cc(I)cc(I)c1O
InChIInChI=1S/C15H8F2I2O6/c16-15(17,14(22)23)25-9-3-1-8(2-4-9)24-13(21)10-5-7(18)6-11(19)12(10)20/h1-6,20H,(H,22,23)/p-1
InChIKeyVTXHLXKKKKPRDK-UHFFFAOYSA-M
XLogP2.54
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.02
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate?
The IUPAC name of 2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate (CID 164747728) is 2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate.
What is the SMILES notation for 2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate?
The canonical SMILES for 2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate is O=C(Oc1ccc(OC(F)(F)C(=O)[O-])cc1)c1cc(I)cc(I)c1O.
What is the InChIKey of 2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate?
The InChIKey is VTXHLXKKKKPRDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H8F2I2O6/c16-15(17,14(22)23)25-9-3-1-8(2-4-9)24-13(21)10-5-7(18)6-11(19)12(10)20/h1-6,20H,(H,22,23)/p-1.
What are the key properties of 2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate?
2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate has a molecular weight of 575.02 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate is sourced from PubChem (CID 164747728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).