2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid

C13H11F2I3O4 — CID 155617893

IUPAC2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid
SMILESCC(C)C(OC(=O)c1c(I)ccc(I)c1I)C(F)(F)C(=O)O
InChIInChI=1S/C13H11F2I3O4/c1-5(2)10(13(14,15)12(20)21)22-11(19)8-6(16)3-4-7(17)9(8)18/h3-5,10H,1-2H3,(H,20,21)
InChIKeyOJYAFAGKAMXEDQ-UHFFFAOYSA-N
MW649.93 g/mol
LogP4.40
Rot. Bonds5

About 2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid

2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid (PubChem CID 155617893) has the molecular formula C13H11F2I3O4 and a molecular weight of 649.93 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid
PubChem CID155617893
Molecular FormulaC13H11F2I3O4
Molecular Weight649.93 g/mol
Exact Mass649.78
IUPAC Name2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid
SMILESCC(C)C(OC(=O)c1c(I)ccc(I)c1I)C(F)(F)C(=O)O
InChIInChI=1S/C13H11F2I3O4/c1-5(2)10(13(14,15)12(20)21)22-11(19)8-6(16)3-4-7(17)9(8)18/h3-5,10H,1-2H3,(H,20,21)
InChIKeyOJYAFAGKAMXEDQ-UHFFFAOYSA-N
XLogP4.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.93
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid (CID 155617893) is 2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid is CC(C)C(OC(=O)c1c(I)ccc(I)c1I)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid?
The InChIKey is OJYAFAGKAMXEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2I3O4/c1-5(2)10(13(14,15)12(20)21)22-11(19)8-6(16)3-4-7(17)9(8)18/h3-5,10H,1-2H3,(H,20,21).
What are the key properties of 2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid?
2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid has a molecular weight of 649.93 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid is sourced from PubChem (CID 155617893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).