2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate

C12H8F2I3O5- — CID 164747107

IUPAC2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
SMILESCC(O)(COC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-]
InChIInChI=1S/C12H9F2I3O5/c1-11(21,12(13,14)10(19)20)4-22-9(18)6-2-5(15)3-7(16)8(6)17/h2-3,21H,4H2,1H3,(H,19,20)/p-1
InChIKeyAVAVBUWBNCWTBA-UHFFFAOYSA-M
MW650.90 g/mol
LogP1.79
Rot. Bonds5

About 2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate

2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate (PubChem CID 164747107) has the molecular formula C12H8F2I3O5- and a molecular weight of 650.90 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
PubChem CID164747107
Molecular FormulaC12H8F2I3O5-
Molecular Weight650.90 g/mol
Exact Mass650.75
IUPAC Name2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
SMILESCC(O)(COC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-]
InChIInChI=1S/C12H9F2I3O5/c1-11(21,12(13,14)10(19)20)4-22-9(18)6-2-5(15)3-7(16)8(6)17/h2-3,21H,4H2,1H3,(H,19,20)/p-1
InChIKeyAVAVBUWBNCWTBA-UHFFFAOYSA-M
XLogP1.79
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.90
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate
CID 162771713
3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate
CID 162452270
2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate
CID 164746612
3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate
CID 162452079
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572
4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate
CID 177131369
4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 164746899
2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid
CID 170530876
1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid
CID 166044340

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate (CID 164747107) is 2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate is CC(O)(COC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate?
The InChIKey is AVAVBUWBNCWTBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9F2I3O5/c1-11(21,12(13,14)10(19)20)4-22-9(18)6-2-5(15)3-7(16)8(6)17/h2-3,21H,4H2,1H3,(H,19,20)/p-1.
What are the key properties of 2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate?
2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate has a molecular weight of 650.90 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate is sourced from PubChem (CID 164747107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).