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

C15H6F2I3O5- — CID 164746612

IUPAC2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate
SMILESO=C(Oc1ccc(OC(F)(F)C(=O)[O-])cc1)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H7F2I3O5/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/h1-6H,(H,22,23)/p-1
InChIKeyNQVQFXMPQUSGGY-UHFFFAOYSA-M
MW684.92 g/mol
LogP3.44
Rot. Bonds5

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

2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate (PubChem CID 164746612) has the molecular formula C15H6F2I3O5- and a molecular weight of 684.92 g/mol. Its IUPAC name is 2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate.

Molecular Properties

Compound Name2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate
PubChem CID164746612
Molecular FormulaC15H6F2I3O5-
Molecular Weight684.92 g/mol
Exact Mass684.73
IUPAC Name2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate
SMILESO=C(Oc1ccc(OC(F)(F)C(=O)[O-])cc1)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H7F2I3O5/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/h1-6H,(H,22,23)/p-1
InChIKeyNQVQFXMPQUSGGY-UHFFFAOYSA-M
XLogP3.44
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.92
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate?
The IUPAC name of 2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate (CID 164746612) is 2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate.
What is the SMILES notation for 2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate?
The canonical SMILES for 2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate is O=C(Oc1ccc(OC(F)(F)C(=O)[O-])cc1)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate?
The InChIKey is NQVQFXMPQUSGGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H7F2I3O5/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/h1-6H,(H,22,23)/p-1.
What are the key properties of 2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate?
2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate has a molecular weight of 684.92 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate is sourced from PubChem (CID 164746612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).