2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid

C16H7F2I5O4 — CID 156523244

IUPAC2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid
SMILESO=C(OC(c1ccccc1)C(F)(F)C(=O)O)c1c(I)c(I)c(I)c(I)c1I
InChIInChI=1S/C16H7F2I5O4/c17-16(18,15(25)26)13(6-4-2-1-3-5-6)27-14(24)7-8(19)10(21)12(23)11(22)9(7)20/h1-5,13H,(H,25,26)
InChIKeyXPVOZUHNZPCDQP-UHFFFAOYSA-N
MW935.74 g/mol
LogP6.33
Rot. Bonds5

About 2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid

2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid (PubChem CID 156523244) has the molecular formula C16H7F2I5O4 and a molecular weight of 935.74 g/mol. Its IUPAC name is 2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid
PubChem CID156523244
Molecular FormulaC16H7F2I5O4
Molecular Weight935.74 g/mol
Exact Mass935.55
IUPAC Name2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid
SMILESO=C(OC(c1ccccc1)C(F)(F)C(=O)O)c1c(I)c(I)c(I)c(I)c1I
InChIInChI=1S/C16H7F2I5O4/c17-16(18,15(25)26)13(6-4-2-1-3-5-6)27-14(24)7-8(19)10(21)12(23)11(22)9(7)20/h1-5,13H,(H,25,26)
InChIKeyXPVOZUHNZPCDQP-UHFFFAOYSA-N
XLogP6.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.74
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 156523145
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
2,2-difluoro-3-phenyl-3-phenylmethoxypropanoic acid
CID 139665547
2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate
CID 162452274
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate
CID 162452074
2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate
CID 156684900
2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid
CID 155617893
(2,2-difluoro-3-oxo-1-phenyl-3-pyrrolidin-1-ylpropyl) acetate
CID 86073329
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
CID 131870725
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid?
The IUPAC name of 2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid (CID 156523244) is 2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid?
The canonical SMILES for 2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid is O=C(OC(c1ccccc1)C(F)(F)C(=O)O)c1c(I)c(I)c(I)c(I)c1I.
What is the InChIKey of 2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid?
The InChIKey is XPVOZUHNZPCDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F2I5O4/c17-16(18,15(25)26)13(6-4-2-1-3-5-6)27-14(24)7-8(19)10(21)12(23)11(22)9(7)20/h1-5,13H,(H,25,26).
What are the key properties of 2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid?
2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid has a molecular weight of 935.74 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid is sourced from PubChem (CID 156523244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).