4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate

C12H5F4I2O6- — CID 164746899

IUPAC4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
SMILESCOC(=O)c1cc(I)cc(I)c1OC(=O)C(F)(F)C(F)(F)C(=O)[O-]
InChIInChI=1S/C12H6F4I2O6/c1-23-8(19)5-2-4(17)3-6(18)7(5)24-10(22)12(15,16)11(13,14)9(20)21/h2-3H,1H3,(H,20,21)/p-1
InChIKeyIJISXCRVOIVRTJ-UHFFFAOYSA-M
MW574.97 g/mol
LogP1.61
Rot. Bonds5

About 4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate

4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate (PubChem CID 164746899) has the molecular formula C12H5F4I2O6- and a molecular weight of 574.97 g/mol. Its IUPAC name is 4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate.

Molecular Properties

Compound Name4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
PubChem CID164746899
Molecular FormulaC12H5F4I2O6-
Molecular Weight574.97 g/mol
Exact Mass574.81
IUPAC Name4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
SMILESCOC(=O)c1cc(I)cc(I)c1OC(=O)C(F)(F)C(F)(F)C(=O)[O-]
InChIInChI=1S/C12H6F4I2O6/c1-23-8(19)5-2-4(17)3-6(18)7(5)24-10(22)12(15,16)11(13,14)9(20)21/h2-3H,1H3,(H,20,21)/p-1
InChIKeyIJISXCRVOIVRTJ-UHFFFAOYSA-M
XLogP1.61
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.97
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 162452113
3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate
CID 162452079
methyl 2-hydroxy-3,5-diiodobenzoate
CID 3695482
2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid
CID 164746625
3,5-diiodo-2-methoxybenzoate
CID 21272597
2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
CID 164747107
4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 164746584
methyl 3-iodo-2,5-dimethoxybenzoate
CID 134648385
methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate
CID 57419460
2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate
CID 162771713
2-(trifluoromethylsulfonylamino)ethyl 3,5-diiodo-2-propanoyloxybenzoate
CID 157150894
3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate
CID 162452270

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate?
The IUPAC name of 4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate (CID 164746899) is 4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate.
What is the SMILES notation for 4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate?
The canonical SMILES for 4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate is COC(=O)c1cc(I)cc(I)c1OC(=O)C(F)(F)C(F)(F)C(=O)[O-].
What is the InChIKey of 4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate?
The InChIKey is IJISXCRVOIVRTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H6F4I2O6/c1-23-8(19)5-2-4(17)3-6(18)7(5)24-10(22)12(15,16)11(13,14)9(20)21/h2-3H,1H3,(H,20,21)/p-1.
What are the key properties of 4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate?
4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate has a molecular weight of 574.97 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate is sourced from PubChem (CID 164746899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).