5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

C19H18Cl2N2O2 — CID 14675717

IUPAC5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
SMILESCCC(C)Oc1ccc(Cc2nc(-c3c(Cl)cccc3Cl)no2)cc1
InChIInChI=1S/C19H18Cl2N2O2/c1-3-12(2)24-14-9-7-13(8-10-14)11-17-22-19(23-25-17)18-15(20)5-4-6-16(18)21/h4-10,12H,3,11H2,1-2H3
InChIKeySQWVNHMYQBCZTR-UHFFFAOYSA-N
MW377.27 g/mol
LogP5.81
Rot. Bonds6

About 5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole (PubChem CID 14675717) has the molecular formula C19H18Cl2N2O2 and a molecular weight of 377.27 g/mol. Its IUPAC name is 5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
PubChem CID14675717
Molecular FormulaC19H18Cl2N2O2
Molecular Weight377.27 g/mol
Exact Mass376.07
IUPAC Name5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
SMILESCCC(C)Oc1ccc(Cc2nc(-c3c(Cl)cccc3Cl)no2)cc1
InChIInChI=1S/C19H18Cl2N2O2/c1-3-12(2)24-14-9-7-13(8-10-14)11-17-22-19(23-25-17)18-15(20)5-4-6-16(18)21/h4-10,12H,3,11H2,1-2H3
InChIKeySQWVNHMYQBCZTR-UHFFFAOYSA-N
XLogP5.81
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.27
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole (CID 14675717) is 5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole is CCC(C)Oc1ccc(Cc2nc(-c3c(Cl)cccc3Cl)no2)cc1.
What is the InChIKey of 5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
The InChIKey is SQWVNHMYQBCZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2/c1-3-12(2)24-14-9-7-13(8-10-14)11-17-22-19(23-25-17)18-15(20)5-4-6-16(18)21/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole has a molecular weight of 377.27 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 14675717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).