tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate

C20H26F2IN2O6P — CID 156537729

IUPACtert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(C(F)(F)c2ccc(I)cc2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26F2IN2O6P/c1-6-28-32(27,29-7-2)15(17(26)30-19(3,4)5)12-16-24-18(25-31-16)20(21,22)13-8-10-14(23)11-9-13/h8-11,15H,6-7,12H2,1-5H3
InChIKeyYNEUOVDTHYEPIG-UHFFFAOYSA-N
MW586.31 g/mol
LogP5.33
Rot. Bonds10

About tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate

tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 156537729) has the molecular formula C20H26F2IN2O6P and a molecular weight of 586.31 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID156537729
Molecular FormulaC20H26F2IN2O6P
Molecular Weight586.31 g/mol
Exact Mass586.05
IUPAC Nametert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(C(F)(F)c2ccc(I)cc2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26F2IN2O6P/c1-6-28-32(27,29-7-2)15(17(26)30-19(3,4)5)12-16-24-18(25-31-16)20(21,22)13-8-10-14(23)11-9-13/h8-11,15H,6-7,12H2,1-5H3
InChIKeyYNEUOVDTHYEPIG-UHFFFAOYSA-N
XLogP5.33
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.31
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 156537729) is tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate is CCOP(=O)(OCC)C(Cc1nc(C(F)(F)c2ccc(I)cc2)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is YNEUOVDTHYEPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2IN2O6P/c1-6-28-32(27,29-7-2)15(17(26)30-19(3,4)5)12-16-24-18(25-31-16)20(21,22)13-8-10-14(23)11-9-13/h8-11,15H,6-7,12H2,1-5H3.
What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 586.31 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diethoxyphosphoryl-3-[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 156537729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).