2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid

C16H9F2I3O5 — CID 156523041

IUPAC2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid
SMILESO=C(OC(c1ccc(O)cc1)C(F)(F)C(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H9F2I3O5/c17-16(18,15(24)25)13(7-1-3-9(22)4-2-7)26-14(23)10-5-8(19)6-11(20)12(10)21/h1-6,13,22H,(H,24,25)
InChIKeyBAIFLIOOPZDHCW-UHFFFAOYSA-N
MW699.95 g/mol
LogP4.82
Rot. Bonds5

About 2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid

2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid (PubChem CID 156523041) has the molecular formula C16H9F2I3O5 and a molecular weight of 699.95 g/mol. Its IUPAC name is 2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid
PubChem CID156523041
Molecular FormulaC16H9F2I3O5
Molecular Weight699.95 g/mol
Exact Mass699.76
IUPAC Name2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid
SMILESO=C(OC(c1ccc(O)cc1)C(F)(F)C(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H9F2I3O5/c17-16(18,15(24)25)13(7-1-3-9(22)4-2-7)26-14(23)10-5-8(19)6-11(20)12(10)21/h1-6,13,22H,(H,24,25)
InChIKeyBAIFLIOOPZDHCW-UHFFFAOYSA-N
XLogP4.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.95
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid?
The IUPAC name of 2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid (CID 156523041) is 2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid?
The canonical SMILES for 2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid is O=C(OC(c1ccc(O)cc1)C(F)(F)C(=O)O)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid?
The InChIKey is BAIFLIOOPZDHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2I3O5/c17-16(18,15(24)25)13(7-1-3-9(22)4-2-7)26-14(23)10-5-8(19)6-11(20)12(10)21/h1-6,13,22H,(H,24,25).
What are the key properties of 2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid?
2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid has a molecular weight of 699.95 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoic acid is sourced from PubChem (CID 156523041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).