tert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate

C24H35F2N2O6P — CID 156537706

IUPACtert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate
SMILESCCCCc1ccc(C(F)(F)c2noc(CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC)n2)cc1
InChIInChI=1S/C24H35F2N2O6P/c1-7-10-11-17-12-14-18(15-13-17)24(25,26)22-27-20(34-28-22)16-19(21(29)33-23(4,5)6)35(30,31-8-2)32-9-3/h12-15,19H,7-11,16H2,1-6H3
InChIKeyTYRSMQLPMXWQJX-UHFFFAOYSA-N
MW516.52 g/mol
LogP6.07
Rot. Bonds13

About tert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate

tert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate (PubChem CID 156537706) has the molecular formula C24H35F2N2O6P and a molecular weight of 516.52 g/mol. Its IUPAC name is tert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate
PubChem CID156537706
Molecular FormulaC24H35F2N2O6P
Molecular Weight516.52 g/mol
Exact Mass516.22
IUPAC Nametert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate
SMILESCCCCc1ccc(C(F)(F)c2noc(CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC)n2)cc1
InChIInChI=1S/C24H35F2N2O6P/c1-7-10-11-17-12-14-18(15-13-17)24(25,26)22-27-20(34-28-22)16-19(21(29)33-23(4,5)6)35(30,31-8-2)32-9-3/h12-15,19H,7-11,16H2,1-6H3
InChIKeyTYRSMQLPMXWQJX-UHFFFAOYSA-N
XLogP6.07
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 56.07
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 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate?
The IUPAC name of tert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate (CID 156537706) is tert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate.
What is the SMILES notation for tert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate?
The canonical SMILES for tert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate is CCCCc1ccc(C(F)(F)c2noc(CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC)n2)cc1.
What is the InChIKey of tert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate?
The InChIKey is TYRSMQLPMXWQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2N2O6P/c1-7-10-11-17-12-14-18(15-13-17)24(25,26)22-27-20(34-28-22)16-19(21(29)33-23(4,5)6)35(30,31-8-2)32-9-3/h12-15,19H,7-11,16H2,1-6H3.
What are the key properties of tert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate?
tert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate has a molecular weight of 516.52 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(4-butylphenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate is sourced from PubChem (CID 156537706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).