tert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate

C24H34F3N2O6P — CID 156537572

IUPACtert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(-c2ccc(CCCCC(F)(F)F)cc2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H34F3N2O6P/c1-6-32-36(31,33-7-2)19(22(30)34-23(3,4)5)16-20-28-21(29-35-20)18-13-11-17(12-14-18)10-8-9-15-24(25,26)27/h11-14,19H,6-10,15-16H2,1-5H3
InChIKeyJAAYYHLJEMNLOF-UHFFFAOYSA-N
MW534.51 g/mol
LogP6.53
Rot. Bonds13

About tert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate

tert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 156537572) has the molecular formula C24H34F3N2O6P and a molecular weight of 534.51 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID156537572
Molecular FormulaC24H34F3N2O6P
Molecular Weight534.51 g/mol
Exact Mass534.21
IUPAC Nametert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(-c2ccc(CCCCC(F)(F)F)cc2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H34F3N2O6P/c1-6-32-36(31,33-7-2)19(22(30)34-23(3,4)5)16-20-28-21(29-35-20)18-13-11-17(12-14-18)10-8-9-15-24(25,26)27/h11-14,19H,6-10,15-16H2,1-5H3
InChIKeyJAAYYHLJEMNLOF-UHFFFAOYSA-N
XLogP6.53
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 156537572) is tert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate is CCOP(=O)(OCC)C(Cc1nc(-c2ccc(CCCCC(F)(F)F)cc2)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is JAAYYHLJEMNLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N2O6P/c1-6-32-36(31,33-7-2)19(22(30)34-23(3,4)5)16-20-28-21(29-35-20)18-13-11-17(12-14-18)10-8-9-15-24(25,26)27/h11-14,19H,6-10,15-16H2,1-5H3.
What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate?
tert-butyl 2-diethoxyphosphoryl-3-[3-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 534.51 g/mol, XLogP of 6.53, 13 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-[4-(5,5,5-trifluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 156537572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).