5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C18H16Cl2N2O2 — CID 2215853

IUPAC5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C18H16Cl2N2O2/c1-12-4-6-13(7-5-12)18-21-17(24-22-18)3-2-10-23-16-9-8-14(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3
InChIKeyZCSIUNWZMOMFJG-UHFFFAOYSA-N
MW363.24 g/mol
LogP5.36
Rot. Bonds6

About 5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 2215853) has the molecular formula C18H16Cl2N2O2 and a molecular weight of 363.24 g/mol. Its IUPAC name is 5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID2215853
Molecular FormulaC18H16Cl2N2O2
Molecular Weight363.24 g/mol
Exact Mass362.06
IUPAC Name5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C18H16Cl2N2O2/c1-12-4-6-13(7-5-12)18-21-17(24-22-18)3-2-10-23-16-9-8-14(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3
InChIKeyZCSIUNWZMOMFJG-UHFFFAOYSA-N
XLogP5.36
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.24
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 2215853) is 5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is ZCSIUNWZMOMFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2/c1-12-4-6-13(7-5-12)18-21-17(24-22-18)3-2-10-23-16-9-8-14(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 363.24 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dichlorophenoxy)propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2215853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).