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

C17H16F2I3N2O6- — CID 162452264

IUPAC3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])c1I
InChIInChI=1S/C17H17F2I3N2O6/c1-5(2)14(17(18,19)16(28)29)30-15(27)8-9(20)12(23-6(3)25)11(22)13(10(8)21)24-7(4)26/h5,14H,1-4H3,(H,23,25)(H,24,26)(H,28,29)/p-1
InChIKeyQJMBEULWKSBJLE-UHFFFAOYSA-M
MW763.03 g/mol
LogP2.98
Rot. Bonds7

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

3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 162452264) has the molecular formula C17H16F2I3N2O6- and a molecular weight of 763.03 g/mol. Its IUPAC name is 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
PubChem CID162452264
Molecular FormulaC17H16F2I3N2O6-
Molecular Weight763.03 g/mol
Exact Mass762.81
IUPAC Name3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])c1I
InChIInChI=1S/C17H17F2I3N2O6/c1-5(2)14(17(18,19)16(28)29)30-15(27)8-9(20)12(23-6(3)25)11(22)13(10(8)21)24-7(4)26/h5,14H,1-4H3,(H,23,25)(H,24,26)(H,28,29)/p-1
InChIKeyQJMBEULWKSBJLE-UHFFFAOYSA-M
XLogP2.98
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.03
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate (CID 162452264) is 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])c1I.
What is the InChIKey of 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is QJMBEULWKSBJLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17F2I3N2O6/c1-5(2)14(17(18,19)16(28)29)30-15(27)8-9(20)12(23-6(3)25)11(22)13(10(8)21)24-7(4)26/h5,14H,1-4H3,(H,23,25)(H,24,26)(H,28,29)/p-1.
What are the key properties of 3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate?
3-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 763.03 g/mol, XLogP of 2.98, 7 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-difluoro-4-methylpentanoate is sourced from PubChem (CID 162452264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).