2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole

C14H17ClN2O — CID 62505329

IUPAC2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole
SMILESCc1ccc(CCc2nnc(CCCCl)o2)cc1
InChIInChI=1S/C14H17ClN2O/c1-11-4-6-12(7-5-11)8-9-14-17-16-13(18-14)3-2-10-15/h4-7H,2-3,8-10H2,1H3
InChIKeyAOUMMZZJEWWKFK-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.33
Rot. Bonds6

About 2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole

2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole (PubChem CID 62505329) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole
PubChem CID62505329
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole
SMILESCc1ccc(CCc2nnc(CCCCl)o2)cc1
InChIInChI=1S/C14H17ClN2O/c1-11-4-6-12(7-5-11)8-9-14-17-16-13(18-14)3-2-10-15/h4-7H,2-3,8-10H2,1H3
InChIKeyAOUMMZZJEWWKFK-UHFFFAOYSA-N
XLogP3.33
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole (CID 62505329) is 2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole is Cc1ccc(CCc2nnc(CCCCl)o2)cc1.
What is the InChIKey of 2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole?
The InChIKey is AOUMMZZJEWWKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-11-4-6-12(7-5-11)8-9-14-17-16-13(18-14)3-2-10-15/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole?
2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole has a molecular weight of 264.76 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 62505329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).