3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole

C22H28N2O2 — CID 145378566

IUPAC3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
SMILESCCCCOc1ccc2cc(-c3noc([C@@H](C)CCCC)n3)ccc2c1
InChIInChI=1S/C22H28N2O2/c1-4-6-8-16(3)22-23-21(24-26-22)19-10-9-18-15-20(25-13-7-5-2)12-11-17(18)14-19/h9-12,14-16H,4-8,13H2,1-3H3/t16-/m0/s1
InChIKeyUIKSLPZEWRWLNE-INIZCTEOSA-N
MW352.48 g/mol
LogP6.36
Rot. Bonds9

About 3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole

3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole (PubChem CID 145378566) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
PubChem CID145378566
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
SMILESCCCCOc1ccc2cc(-c3noc([C@@H](C)CCCC)n3)ccc2c1
InChIInChI=1S/C22H28N2O2/c1-4-6-8-16(3)22-23-21(24-26-22)19-10-9-18-15-20(25-13-7-5-2)12-11-17(18)14-19/h9-12,14-16H,4-8,13H2,1-3H3/t16-/m0/s1
InChIKeyUIKSLPZEWRWLNE-INIZCTEOSA-N
XLogP6.36
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole
CID 131981288
5-hexan-2-yl-3-[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]-1,2,4-oxadiazole
CID 145056816
(1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine
CID 145378560
3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine
CID 145056535
5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide
CID 145056874
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole
CID 145378496
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685787
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539968
ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 145056686
2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 123988644
3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 145056901
trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 159219508

Frequently Asked Questions

What is the IUPAC name of 3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole (CID 145378566) is 3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole is CCCCOc1ccc2cc(-c3noc([C@@H](C)CCCC)n3)ccc2c1.
What is the InChIKey of 3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole?
The InChIKey is UIKSLPZEWRWLNE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-4-6-8-16(3)22-23-21(24-26-22)19-10-9-18-15-20(25-13-7-5-2)12-11-17(18)14-19/h9-12,14-16H,4-8,13H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole?
3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole has a molecular weight of 352.48 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 145378566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).