3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate

C13H11F2I2O4- — CID 170533688

IUPAC3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)c1cc(I)cc(I)c1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C13H12F2I2O4/c1-6(2)10(13(14,15)12(19)20)21-11(18)7-3-8(16)5-9(17)4-7/h3-6,10H,1-2H3,(H,19,20)/p-1
InChIKeyHGMKNBQUMKGTFH-UHFFFAOYSA-M
MW523.03 g/mol
LogP2.46
Rot. Bonds5

About 3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate

3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 170533688) has the molecular formula C13H11F2I2O4- and a molecular weight of 523.03 g/mol. Its IUPAC name is 3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
PubChem CID170533688
Molecular FormulaC13H11F2I2O4-
Molecular Weight523.03 g/mol
Exact Mass522.87
IUPAC Name3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)c1cc(I)cc(I)c1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C13H12F2I2O4/c1-6(2)10(13(14,15)12(19)20)21-11(18)7-3-8(16)5-9(17)4-7/h3-6,10H,1-2H3,(H,19,20)/p-1
InChIKeyHGMKNBQUMKGTFH-UHFFFAOYSA-M
XLogP2.46
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 162452113
(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) 3,5-diiodobenzoate
CID 174246402
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate
CID 155617890
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
CID 156523141
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
3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid
CID 155617916
3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684614
3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 176831552
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684706

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate (CID 170533688) is 3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate is CC(C)C(OC(=O)c1cc(I)cc(I)c1)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is HGMKNBQUMKGTFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12F2I2O4/c1-6(2)10(13(14,15)12(19)20)21-11(18)7-3-8(16)5-9(17)4-7/h3-6,10H,1-2H3,(H,19,20)/p-1.
What are the key properties of 3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate?
3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 523.03 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 170533688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).