tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane

C24H39N2O6P — CID 156800073

About tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane

tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane (PubChem CID 156800073) has the molecular formula C24H39N2O6P and a molecular weight of 482.56 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane
• PubChem CID: 156800073
• Molecular Formula: C24H39N2O6P
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.25
• IUPAC Name: tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane
• SMILES: CC.CCOP(=O)(OCC)C(Cc1nc(Cc2ccc(CC)cc2)no1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H33N2O6P.C2H6/c1-7-16-10-12-17(13-11-16)14-19-23-20(30-24-19)15-18(21(25)29-22(4,5)6)31(26,27-8-2)28-9-3;1-2/h10-13,18H,7-9,14-15H2,1-6H3;1-2H3
• InChIKey: QLUCBAVCFCDPPP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 100.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane?

The IUPAC name of tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane (CID 156800073) is tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane.

What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane?

The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane is CC.CCOP(=O)(OCC)C(Cc1nc(Cc2ccc(CC)cc2)no1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane?

The InChIKey is QLUCBAVCFCDPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N2O6P.C2H6/c1-7-16-10-12-17(13-11-16)14-19-23-20(30-24-19)15-18(21(25)29-22(4,5)6)31(26,27-8-2)28-9-3;1-2/h10-13,18H,7-9,14-15H2,1-6H3;1-2H3.

What are the key properties of tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane?

tert-butyl 2-diethoxyphosphoryl-3-[3-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane has a molecular weight of 482.56 g/mol, XLogP of 5.77, 11 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-ethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate;ethane is sourced from PubChem (CID 156800073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).