5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole

C17H21ClN2O — CID 65389372

IUPAC5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
SMILESCC1(C)CCC(c2noc(C(Cl)c3ccccc3)n2)CC1
InChIInChI=1S/C17H21ClN2O/c1-17(2)10-8-13(9-11-17)15-19-16(21-20-15)14(18)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
InChIKeyWJLUQPUWLPTTIT-UHFFFAOYSA-N
MW304.82 g/mol
LogP5.08
Rot. Bonds3

About 5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole

5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole (PubChem CID 65389372) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
PubChem CID65389372
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
SMILESCC1(C)CCC(c2noc(C(Cl)c3ccccc3)n2)CC1
InChIInChI=1S/C17H21ClN2O/c1-17(2)10-8-13(9-11-17)15-19-16(21-20-15)14(18)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
InChIKeyWJLUQPUWLPTTIT-UHFFFAOYSA-N
XLogP5.08
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.82
LogP ≤ 55.08
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 5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole (CID 65389372) is 5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole is CC1(C)CCC(c2noc(C(Cl)c3ccccc3)n2)CC1.
What is the InChIKey of 5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole?
The InChIKey is WJLUQPUWLPTTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-17(2)10-8-13(9-11-17)15-19-16(21-20-15)14(18)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3.
What are the key properties of 5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole?
5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole has a molecular weight of 304.82 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65389372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).