5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole

C17H21BrN2O2 — CID 56804183

IUPAC5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(C2(c3cccc(Br)c3)CCOCC2)n1
InChIInChI=1S/C17H21BrN2O2/c1-12(2)10-15-19-16(22-20-15)17(6-8-21-9-7-17)13-4-3-5-14(18)11-13/h3-5,11-12H,6-10H2,1-2H3
InChIKeyAVDZTZNOEVKYNQ-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.13
Rot. Bonds4

About 5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole

5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 56804183) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole
PubChem CID56804183
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(C2(c3cccc(Br)c3)CCOCC2)n1
InChIInChI=1S/C17H21BrN2O2/c1-12(2)10-15-19-16(22-20-15)17(6-8-21-9-7-17)13-4-3-5-14(18)11-13/h3-5,11-12H,6-10H2,1-2H3
InChIKeyAVDZTZNOEVKYNQ-UHFFFAOYSA-N
XLogP4.13
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole (CID 56804183) is 5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole is CC(C)Cc1noc(C2(c3cccc(Br)c3)CCOCC2)n1.
What is the InChIKey of 5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is AVDZTZNOEVKYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-12(2)10-15-19-16(22-20-15)17(6-8-21-9-7-17)13-4-3-5-14(18)11-13/h3-5,11-12H,6-10H2,1-2H3.
What are the key properties of 5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 365.27 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-bromophenyl)oxan-4-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 56804183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).