3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

C16H10F2I2O5 — CID 156523145

IUPAC3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
SMILESO=C(OC(c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)O)c1ccccc1
InChIInChI=1S/C16H10F2I2O5/c17-16(18,15(23)24)13(9-6-10(19)12(21)11(20)7-9)25-14(22)8-4-2-1-3-5-8/h1-7,13,21H,(H,23,24)
InChIKeyAMOKEUVHCRRUSL-UHFFFAOYSA-N
MW574.06 g/mol
LogP4.22
Rot. Bonds5

About 3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid (PubChem CID 156523145) has the molecular formula C16H10F2I2O5 and a molecular weight of 574.06 g/mol. Its IUPAC name is 3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid.

Molecular Properties

Compound Name3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
PubChem CID156523145
Molecular FormulaC16H10F2I2O5
Molecular Weight574.06 g/mol
Exact Mass573.86
IUPAC Name3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
SMILESO=C(OC(c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)O)c1ccccc1
InChIInChI=1S/C16H10F2I2O5/c17-16(18,15(23)24)13(9-6-10(19)12(21)11(20)7-9)25-14(22)8-4-2-1-3-5-8/h1-7,13,21H,(H,23,24)
InChIKeyAMOKEUVHCRRUSL-UHFFFAOYSA-N
XLogP4.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.06
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 156523144
2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid
CID 156523244
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate
CID 162452074
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
CID 131870725
2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate
CID 162452274
[(1R,3R)-3-hydroxy-2,2-dimethyl-1,3-diphenylpropyl] benzoate
CID 15182984
[hydroxy(phenyl)methyl] benzoate
CID 22715526
2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
CID 156523141
1-phenylethyl benzoate
CID 174857426
[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
CID 101242686

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
The IUPAC name of 3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid (CID 156523145) is 3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid.
What is the SMILES notation for 3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
The canonical SMILES for 3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid is O=C(OC(c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)O)c1ccccc1.
What is the InChIKey of 3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
The InChIKey is AMOKEUVHCRRUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2I2O5/c17-16(18,15(23)24)13(9-6-10(19)12(21)11(20)7-9)25-14(22)8-4-2-1-3-5-8/h1-7,13,21H,(H,23,24).
What are the key properties of 3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid has a molecular weight of 574.06 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid is sourced from PubChem (CID 156523145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).