5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole

C14H18ClN2O4P — CID 87119644

IUPAC5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole
SMILESCCOP(=O)(OCC)C(C)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C14H18ClN2O4P/c1-4-19-22(18,20-5-2)10(3)13-16-14(21-17-13)11-7-6-8-12(15)9-11/h6-10H,4-5H2,1-3H3
InChIKeyMUZVNRJQGYNYPS-UHFFFAOYSA-N
MW344.74 g/mol
LogP4.72
Rot. Bonds7

About 5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole

5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole (PubChem CID 87119644) has the molecular formula C14H18ClN2O4P and a molecular weight of 344.74 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole
PubChem CID87119644
Molecular FormulaC14H18ClN2O4P
Molecular Weight344.74 g/mol
Exact Mass344.07
IUPAC Name5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole
SMILESCCOP(=O)(OCC)C(C)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C14H18ClN2O4P/c1-4-19-22(18,20-5-2)10(3)13-16-14(21-17-13)11-7-6-8-12(15)9-11/h6-10H,4-5H2,1-3H3
InChIKeyMUZVNRJQGYNYPS-UHFFFAOYSA-N
XLogP4.72
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.74
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole (CID 87119644) is 5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole is CCOP(=O)(OCC)C(C)c1noc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole?
The InChIKey is MUZVNRJQGYNYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN2O4P/c1-4-19-22(18,20-5-2)10(3)13-16-14(21-17-13)11-7-6-8-12(15)9-11/h6-10H,4-5H2,1-3H3.
What are the key properties of 5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole?
5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole has a molecular weight of 344.74 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 87119644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).