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

C25H37F2N2O6P — CID 156537569

IUPACtert-butyl 2-diethoxyphosphoryl-3-[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCCCC(F)(F)c1ccc(Cc2noc(CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC)n2)cc1
InChIInChI=1S/C25H37F2N2O6P/c1-7-10-15-25(26,27)19-13-11-18(12-14-19)16-21-28-22(35-29-21)17-20(23(30)34-24(4,5)6)36(31,32-8-2)33-9-3/h11-14,20H,7-10,15-17H2,1-6H3
InChIKeyNUJKZGIBSSBKIR-UHFFFAOYSA-N
MW530.55 g/mol
LogP6.46
Rot. Bonds14

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

tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 156537569) has the molecular formula C25H37F2N2O6P and a molecular weight of 530.55 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-3-[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID156537569
Molecular FormulaC25H37F2N2O6P
Molecular Weight530.55 g/mol
Exact Mass530.24
IUPAC Nametert-butyl 2-diethoxyphosphoryl-3-[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCCCC(F)(F)c1ccc(Cc2noc(CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC)n2)cc1
InChIInChI=1S/C25H37F2N2O6P/c1-7-10-15-25(26,27)19-13-11-18(12-14-19)16-21-28-22(35-29-21)17-20(23(30)34-24(4,5)6)36(31,32-8-2)33-9-3/h11-14,20H,7-10,15-17H2,1-6H3
InChIKeyNUJKZGIBSSBKIR-UHFFFAOYSA-N
XLogP6.46
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 156537569) is tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate is CCCCC(F)(F)c1ccc(Cc2noc(CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC)n2)cc1.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is NUJKZGIBSSBKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N2O6P/c1-7-10-15-25(26,27)19-13-11-18(12-14-19)16-21-28-22(35-29-21)17-20(23(30)34-24(4,5)6)36(31,32-8-2)33-9-3/h11-14,20H,7-10,15-17H2,1-6H3.
What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate?
tert-butyl 2-diethoxyphosphoryl-3-[3-[[4-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 530.55 g/mol, XLogP of 6.46, 14 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-(1,1-difluoropentyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 156537569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).