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

C13H11F2I2O5- — CID 155617890

IUPAC2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate
SMILESCC(C)C(OC(=O)c1ccc(I)c(I)c1O)C(F)(F)C(=O)[O-]
InChIInChI=1S/C13H12F2I2O5/c1-5(2)10(13(14,15)12(20)21)22-11(19)6-3-4-7(16)8(17)9(6)18/h3-5,10,18H,1-2H3,(H,20,21)/p-1
InChIKeySOQGNQULCXWUTN-UHFFFAOYSA-M
MW539.03 g/mol
LogP2.17
Rot. Bonds5

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

2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate (PubChem CID 155617890) has the molecular formula C13H11F2I2O5- and a molecular weight of 539.03 g/mol. Its IUPAC name is 2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate.

Molecular Properties

Compound Name2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate
PubChem CID155617890
Molecular FormulaC13H11F2I2O5-
Molecular Weight539.03 g/mol
Exact Mass538.87
IUPAC Name2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate
SMILESCC(C)C(OC(=O)c1ccc(I)c(I)c1O)C(F)(F)C(=O)[O-]
InChIInChI=1S/C13H12F2I2O5/c1-5(2)10(13(14,15)12(20)21)22-11(19)6-3-4-7(16)8(17)9(6)18/h3-5,10,18H,1-2H3,(H,20,21)/p-1
InChIKeySOQGNQULCXWUTN-UHFFFAOYSA-M
XLogP2.17
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 162452113
2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid
CID 155617893
3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 170533688
3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid
CID 155617916
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
2,2-difluoro-3-[1-hydroxy-4-(1-methoxy-2-methylpropoxy)naphthalene-2-carbonyl]oxy-4-methylpentanoate
CID 156684864
2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
CID 156523141
3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684718
3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 176831552
2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate
CID 162771713

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate?
The IUPAC name of 2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate (CID 155617890) is 2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate.
What is the SMILES notation for 2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate?
The canonical SMILES for 2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate is CC(C)C(OC(=O)c1ccc(I)c(I)c1O)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate?
The InChIKey is SOQGNQULCXWUTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12F2I2O5/c1-5(2)10(13(14,15)12(20)21)22-11(19)6-3-4-7(16)8(17)9(6)18/h3-5,10,18H,1-2H3,(H,20,21)/p-1.
What are the key properties of 2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate?
2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate has a molecular weight of 539.03 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate is sourced from PubChem (CID 155617890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).