3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate

C14H13F2I2O5- — CID 162452113

IUPAC3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
SMILESCOc1c(I)cc(I)cc1C(=O)OC(C(C)C)C(F)(F)C(=O)[O-]
InChIInChI=1S/C14H14F2I2O5/c1-6(2)11(14(15,16)13(20)21)23-12(19)8-4-7(17)5-9(18)10(8)22-3/h4-6,11H,1-3H3,(H,20,21)/p-1
InChIKeyRKAJFWLINOCSBJ-UHFFFAOYSA-M
MW553.06 g/mol
LogP2.47
Rot. Bonds6

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

3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 162452113) has the molecular formula C14H13F2I2O5- and a molecular weight of 553.06 g/mol. Its IUPAC name is 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
PubChem CID162452113
Molecular FormulaC14H13F2I2O5-
Molecular Weight553.06 g/mol
Exact Mass552.88
IUPAC Name3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
SMILESCOc1c(I)cc(I)cc1C(=O)OC(C(C)C)C(F)(F)C(=O)[O-]
InChIInChI=1S/C14H14F2I2O5/c1-6(2)11(14(15,16)13(20)21)23-12(19)8-4-7(17)5-9(18)10(8)22-3/h4-6,11H,1-3H3,(H,20,21)/p-1
InChIKeyRKAJFWLINOCSBJ-UHFFFAOYSA-M
XLogP2.47
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 52.47
H-Bond Donors ≤ 50
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-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate (CID 162452113) is 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate is COc1c(I)cc(I)cc1C(=O)OC(C(C)C)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is RKAJFWLINOCSBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F2I2O5/c1-6(2)11(14(15,16)13(20)21)23-12(19)8-4-7(17)5-9(18)10(8)22-3/h4-6,11H,1-3H3,(H,20,21)/p-1.
What are the key properties of 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate?
3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 553.06 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 162452113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).