3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate

C14H10F2I3N2O6- — CID 162452112

IUPAC3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCC(F)(F)C(=O)[O-])c1I
InChIInChI=1S/C14H11F2I3N2O6/c1-4(22)20-10-7(17)6(8(18)11(9(10)19)21-5(2)23)12(24)27-3-14(15,16)13(25)26/h3H2,1-2H3,(H,20,22)(H,21,23)(H,25,26)/p-1
InChIKeyLCCJKWWQVBRDAP-UHFFFAOYSA-M
MW720.95 g/mol
LogP1.96
Rot. Bonds6

About 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate

3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate (PubChem CID 162452112) has the molecular formula C14H10F2I3N2O6- and a molecular weight of 720.95 g/mol. Its IUPAC name is 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate.

Molecular Properties

Compound Name3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate
PubChem CID162452112
Molecular FormulaC14H10F2I3N2O6-
Molecular Weight720.95 g/mol
Exact Mass720.76
IUPAC Name3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCC(F)(F)C(=O)[O-])c1I
InChIInChI=1S/C14H11F2I3N2O6/c1-4(22)20-10-7(17)6(8(18)11(9(10)19)21-5(2)23)12(24)27-3-14(15,16)13(25)26/h3H2,1-2H3,(H,20,22)(H,21,23)(H,25,26)/p-1
InChIKeyLCCJKWWQVBRDAP-UHFFFAOYSA-M
XLogP1.96
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.95
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate?
The IUPAC name of 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate (CID 162452112) is 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate.
What is the SMILES notation for 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate?
The canonical SMILES for 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCC(F)(F)C(=O)[O-])c1I.
What is the InChIKey of 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate?
The InChIKey is LCCJKWWQVBRDAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11F2I3N2O6/c1-4(22)20-10-7(17)6(8(18)11(9(10)19)21-5(2)23)12(24)27-3-14(15,16)13(25)26/h3H2,1-2H3,(H,20,22)(H,21,23)(H,25,26)/p-1.
What are the key properties of 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate?
3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate has a molecular weight of 720.95 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoropropanoate is sourced from PubChem (CID 162452112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).