tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate

C24H32F3N2O6P — CID 156800063

IUPACtert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOP(=O)(OCC)C(C(=O)OC(C)(C)C)C(C)c1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C24H32F3N2O6P/c1-7-32-36(31,33-8-2)18(20(30)34-22(4,5)6)15(3)19-28-21(29-35-19)23(13-14-23)16-9-11-17(12-10-16)24(25,26)27/h9-12,15,18H,7-8,13-14H2,1-6H3
InChIKeyCQEVJOCISWGHIL-UHFFFAOYSA-N
MW532.50 g/mol
LogP6.25
Rot. Bonds10

About tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate

tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 156800063) has the molecular formula C24H32F3N2O6P and a molecular weight of 532.50 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID156800063
Molecular FormulaC24H32F3N2O6P
Molecular Weight532.50 g/mol
Exact Mass532.20
IUPAC Nametert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOP(=O)(OCC)C(C(=O)OC(C)(C)C)C(C)c1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C24H32F3N2O6P/c1-7-32-36(31,33-8-2)18(20(30)34-22(4,5)6)15(3)19-28-21(29-35-19)23(13-14-23)16-9-11-17(12-10-16)24(25,26)27/h9-12,15,18H,7-8,13-14H2,1-6H3
InChIKeyCQEVJOCISWGHIL-UHFFFAOYSA-N
XLogP6.25
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 56.25
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-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate (CID 156800063) is tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate is CCOP(=O)(OCC)C(C(=O)OC(C)(C)C)C(C)c1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is CQEVJOCISWGHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N2O6P/c1-7-32-36(31,33-8-2)18(20(30)34-22(4,5)6)15(3)19-28-21(29-35-19)23(13-14-23)16-9-11-17(12-10-16)24(25,26)27/h9-12,15,18H,7-8,13-14H2,1-6H3.
What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate?
tert-butyl 2-diethoxyphosphoryl-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 532.50 g/mol, XLogP of 6.25, 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-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 156800063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).