3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid

C13H12F2I2O4 — CID 155617916

IUPAC3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid
SMILESCC(C)C(OC(=O)c1ccc(I)cc1I)C(F)(F)C(=O)O
InChIInChI=1S/C13H12F2I2O4/c1-6(2)10(13(14,15)12(19)20)21-11(18)8-4-3-7(16)5-9(8)17/h3-6,10H,1-2H3,(H,19,20)
InChIKeyDUDMOZFRDNMJDV-UHFFFAOYSA-N
MW524.04 g/mol
LogP3.80
Rot. Bonds5

About 3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid

3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid (PubChem CID 155617916) has the molecular formula C13H12F2I2O4 and a molecular weight of 524.04 g/mol. Its IUPAC name is 3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid
PubChem CID155617916
Molecular FormulaC13H12F2I2O4
Molecular Weight524.04 g/mol
Exact Mass523.88
IUPAC Name3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid
SMILESCC(C)C(OC(=O)c1ccc(I)cc1I)C(F)(F)C(=O)O
InChIInChI=1S/C13H12F2I2O4/c1-6(2)10(13(14,15)12(19)20)21-11(18)8-4-3-7(16)5-9(8)17/h3-6,10H,1-2H3,(H,19,20)
InChIKeyDUDMOZFRDNMJDV-UHFFFAOYSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.04
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid
CID 155617893
2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
CID 156523141
3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 162452113
2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate
CID 155617890
2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate
CID 162452226
2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoic acid
CID 156523135
3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 170533688
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764
3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
2,2-difluoro-3-[2-[3-(2-hydroxy-3,5-diiodophenyl)oxiran-2-yl]oxyacetyl]oxy-4-methylpentanoic acid
CID 167031688
2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid
CID 168744782
2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoic acid
CID 156523008

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid?
The IUPAC name of 3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid (CID 155617916) is 3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid.
What is the SMILES notation for 3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid?
The canonical SMILES for 3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid is CC(C)C(OC(=O)c1ccc(I)cc1I)C(F)(F)C(=O)O.
What is the InChIKey of 3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid?
The InChIKey is DUDMOZFRDNMJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2I2O4/c1-6(2)10(13(14,15)12(19)20)21-11(18)8-4-3-7(16)5-9(8)17/h3-6,10H,1-2H3,(H,19,20).
What are the key properties of 3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid?
3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid has a molecular weight of 524.04 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid is sourced from PubChem (CID 155617916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).