5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole

C24H22FN2O5P — CID 118730578

IUPAC5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole
SMILESCCOP(=O)(OCC)c1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1
InChIInChI=1S/C24H22FN2O5P/c1-3-29-33(28,30-4-2)22-15-7-18(8-16-22)24-26-23(27-32-24)17-5-11-20(12-6-17)31-21-13-9-19(25)10-14-21/h5-16H,3-4H2,1-2H3
InChIKeyWSJBLRSDQSIBHZ-UHFFFAOYSA-N
MW468.42 g/mol
LogP6.23
Rot. Bonds9

About 5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole

5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 118730578) has the molecular formula C24H22FN2O5P and a molecular weight of 468.42 g/mol. Its IUPAC name is 5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole
PubChem CID118730578
Molecular FormulaC24H22FN2O5P
Molecular Weight468.42 g/mol
Exact Mass468.13
IUPAC Name5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole
SMILESCCOP(=O)(OCC)c1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1
InChIInChI=1S/C24H22FN2O5P/c1-3-29-33(28,30-4-2)22-15-7-18(8-16-22)24-26-23(27-32-24)17-5-11-20(12-6-17)31-21-13-9-19(25)10-14-21/h5-16H,3-4H2,1-2H3
InChIKeyWSJBLRSDQSIBHZ-UHFFFAOYSA-N
XLogP6.23
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole (CID 118730578) is 5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole is CCOP(=O)(OCC)c1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1.
What is the InChIKey of 5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is WSJBLRSDQSIBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN2O5P/c1-3-29-33(28,30-4-2)22-15-7-18(8-16-22)24-26-23(27-32-24)17-5-11-20(12-6-17)31-21-13-9-19(25)10-14-21/h5-16H,3-4H2,1-2H3.
What are the key properties of 5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole?
5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 468.42 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-diethoxyphosphorylphenyl)-3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 118730578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).