tert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate

C26H32ClN2O6P — CID 156800113

IUPACtert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(Cc2ccc(-c3ccc(Cl)cc3)cc2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32ClN2O6P/c1-6-32-36(31,33-7-2)22(25(30)34-26(3,4)5)17-24-28-23(29-35-24)16-18-8-10-19(11-9-18)20-12-14-21(27)15-13-20/h8-15,22H,6-7,16-17H2,1-5H3
InChIKeyTWQIHABXGGTPEI-UHFFFAOYSA-N
MW534.98 g/mol
LogP6.50
Rot. Bonds11

About tert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate

tert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate (PubChem CID 156800113) has the molecular formula C26H32ClN2O6P and a molecular weight of 534.98 g/mol. Its IUPAC name is tert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate
PubChem CID156800113
Molecular FormulaC26H32ClN2O6P
Molecular Weight534.98 g/mol
Exact Mass534.17
IUPAC Nametert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate
SMILESCCOP(=O)(OCC)C(Cc1nc(Cc2ccc(-c3ccc(Cl)cc3)cc2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32ClN2O6P/c1-6-32-36(31,33-7-2)22(25(30)34-26(3,4)5)17-24-28-23(29-35-24)16-18-8-10-19(11-9-18)20-12-14-21(27)15-13-20/h8-15,22H,6-7,16-17H2,1-5H3
InChIKeyTWQIHABXGGTPEI-UHFFFAOYSA-N
XLogP6.50
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.98
LogP ≤ 56.50
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-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate?
The IUPAC name of tert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate (CID 156800113) is tert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate.
What is the SMILES notation for tert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate?
The canonical SMILES for tert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate is CCOP(=O)(OCC)C(Cc1nc(Cc2ccc(-c3ccc(Cl)cc3)cc2)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate?
The InChIKey is TWQIHABXGGTPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN2O6P/c1-6-32-36(31,33-7-2)22(25(30)34-26(3,4)5)17-24-28-23(29-35-24)16-18-8-10-19(11-9-18)20-12-14-21(27)15-13-20/h8-15,22H,6-7,16-17H2,1-5H3.
What are the key properties of tert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate?
tert-butyl 3-[3-[[4-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate has a molecular weight of 534.98 g/mol, XLogP of 6.50, 11 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-(4-chlorophenyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-2-diethoxyphosphorylpropanoate is sourced from PubChem (CID 156800113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).