2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate

C12H8F2I3O4- — CID 162771713

IUPAC2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate
SMILESCCC(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-]
InChIInChI=1S/C12H9F2I3O4/c1-2-8(12(13,14)11(19)20)21-10(18)6-3-5(15)4-7(16)9(6)17/h3-4,8H,2H2,1H3,(H,19,20)/p-1
InChIKeyXQAVHHZPBYMVDE-UHFFFAOYSA-M
MW634.90 g/mol
LogP2.82
Rot. Bonds5

About 2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate

2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate (PubChem CID 162771713) has the molecular formula C12H8F2I3O4- and a molecular weight of 634.90 g/mol. Its IUPAC name is 2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate.

Molecular Properties

Compound Name2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate
PubChem CID162771713
Molecular FormulaC12H8F2I3O4-
Molecular Weight634.90 g/mol
Exact Mass634.75
IUPAC Name2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate
SMILESCCC(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-]
InChIInChI=1S/C12H9F2I3O4/c1-2-8(12(13,14)11(19)20)21-10(18)6-3-5(15)4-7(16)9(6)17/h3-4,8H,2H2,1H3,(H,19,20)/p-1
InChIKeyXQAVHHZPBYMVDE-UHFFFAOYSA-M
XLogP2.82
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.90
LogP ≤ 52.82
H-Bond Donors ≤ 50
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-(2,3,5-triiodobenzoyl)oxypentanoate?
The IUPAC name of 2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate (CID 162771713) is 2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate.
What is the SMILES notation for 2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate?
The canonical SMILES for 2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate is CCC(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate?
The InChIKey is XQAVHHZPBYMVDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9F2I3O4/c1-2-8(12(13,14)11(19)20)21-10(18)6-3-5(15)4-7(16)9(6)17/h3-4,8H,2H2,1H3,(H,19,20)/p-1.
What are the key properties of 2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate?
2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate has a molecular weight of 634.90 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate is sourced from PubChem (CID 162771713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).