2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid

C16H16F2I2O7 — CID 167031688

IUPAC2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid
SMILESCC(C)C(OC(=O)COC1OC1c1cc(I)cc(I)c1O)C(F)(F)C(=O)O
InChIInChI=1S/C16H16F2I2O7/c1-6(2)13(16(17,18)15(23)24)26-10(21)5-25-14-12(27-14)8-3-7(19)4-9(20)11(8)22/h3-4,6,12-14,22H,5H2,1-2H3,(H,23,24)
InChIKeyWVYVTZKBSIVPHO-UHFFFAOYSA-N
MW612.10 g/mol
LogP3.30
Rot. Bonds8

About 2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid

2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid (PubChem CID 167031688) has the molecular formula C16H16F2I2O7 and a molecular weight of 612.10 g/mol. Its IUPAC name is 2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid
PubChem CID167031688
Molecular FormulaC16H16F2I2O7
Molecular Weight612.10 g/mol
Exact Mass611.90
IUPAC Name2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid
SMILESCC(C)C(OC(=O)COC1OC1c1cc(I)cc(I)c1O)C(F)(F)C(=O)O
InChIInChI=1S/C16H16F2I2O7/c1-6(2)13(16(17,18)15(23)24)26-10(21)5-25-14-12(27-14)8-3-7(19)4-9(20)11(8)22/h3-4,6,12-14,22H,5H2,1-2H3,(H,23,24)
InChIKeyWVYVTZKBSIVPHO-UHFFFAOYSA-N
XLogP3.30
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.10
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid?
The IUPAC name of 2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid (CID 167031688) is 2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid?
The canonical SMILES for 2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid is CC(C)C(OC(=O)COC1OC1c1cc(I)cc(I)c1O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid?
The InChIKey is WVYVTZKBSIVPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2I2O7/c1-6(2)13(16(17,18)15(23)24)26-10(21)5-25-14-12(27-14)8-3-7(19)4-9(20)11(8)22/h3-4,6,12-14,22H,5H2,1-2H3,(H,23,24).
What are the key properties of 2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid?
2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid has a molecular weight of 612.10 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid is sourced from PubChem (CID 167031688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).