5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole

C23H31BrN2O — CID 3100648

IUPAC5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
SMILESCCCC1CCC(C2CCC(c3noc(-c4ccc(Br)cc4)n3)CC2)CC1
InChIInChI=1S/C23H31BrN2O/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22-25-23(27-26-22)20-12-14-21(24)15-13-20/h12-19H,2-11H2,1H3
InChIKeyMZYVCEABGZGUGC-UHFFFAOYSA-N
MW431.42 g/mol
LogP7.38
Rot. Bonds5

About 5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole

5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole (PubChem CID 3100648) has the molecular formula C23H31BrN2O and a molecular weight of 431.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
PubChem CID3100648
Molecular FormulaC23H31BrN2O
Molecular Weight431.42 g/mol
Exact Mass430.16
IUPAC Name5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
SMILESCCCC1CCC(C2CCC(c3noc(-c4ccc(Br)cc4)n3)CC2)CC1
InChIInChI=1S/C23H31BrN2O/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22-25-23(27-26-22)20-12-14-21(24)15-13-20/h12-19H,2-11H2,1H3
InChIKeyMZYVCEABGZGUGC-UHFFFAOYSA-N
XLogP7.38
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole (CID 3100648) is 5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole is CCCC1CCC(C2CCC(c3noc(-c4ccc(Br)cc4)n3)CC2)CC1.
What is the InChIKey of 5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole?
The InChIKey is MZYVCEABGZGUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22-25-23(27-26-22)20-12-14-21(24)15-13-20/h12-19H,2-11H2,1H3.
What are the key properties of 5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole?
5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole has a molecular weight of 431.42 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole is sourced from PubChem (CID 3100648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).