3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate

C12H8F2I2NO5- — CID 162452270

IUPAC3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate
SMILESCC(=O)Nc1c(I)cc(I)cc1C(=O)OCC(F)(F)C(=O)[O-]
InChIInChI=1S/C12H9F2I2NO5/c1-5(18)17-9-7(2-6(15)3-8(9)16)10(19)22-4-12(13,14)11(20)21/h2-3H,4H2,1H3,(H,17,18)(H,20,21)/p-1
InChIKeyMZQGAWOFGRZQKZ-UHFFFAOYSA-M
MW538.00 g/mol
LogP1.40
Rot. Bonds5

About 3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate

3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate (PubChem CID 162452270) has the molecular formula C12H8F2I2NO5- and a molecular weight of 538.00 g/mol. Its IUPAC name is 3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate.

Molecular Properties

Compound Name3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate
PubChem CID162452270
Molecular FormulaC12H8F2I2NO5-
Molecular Weight538.00 g/mol
Exact Mass537.85
IUPAC Name3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate
SMILESCC(=O)Nc1c(I)cc(I)cc1C(=O)OCC(F)(F)C(=O)[O-]
InChIInChI=1S/C12H9F2I2NO5/c1-5(18)17-9-7(2-6(15)3-8(9)16)10(19)22-4-12(13,14)11(20)21/h2-3H,4H2,1H3,(H,17,18)(H,20,21)/p-1
InChIKeyMZQGAWOFGRZQKZ-UHFFFAOYSA-M
XLogP1.40
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.00
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate?
The IUPAC name of 3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate (CID 162452270) is 3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate.
What is the SMILES notation for 3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate?
The canonical SMILES for 3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate is CC(=O)Nc1c(I)cc(I)cc1C(=O)OCC(F)(F)C(=O)[O-].
What is the InChIKey of 3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate?
The InChIKey is MZQGAWOFGRZQKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9F2I2NO5/c1-5(18)17-9-7(2-6(15)3-8(9)16)10(19)22-4-12(13,14)11(20)21/h2-3H,4H2,1H3,(H,17,18)(H,20,21)/p-1.
What are the key properties of 3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate?
3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate has a molecular weight of 538.00 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate is sourced from PubChem (CID 162452270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).