5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole

C23H30N2O2 — CID 131981288

IUPAC5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole
SMILESCCCCCOc1ccc2cc(-c3noc(C(C)CCCC)n3)ccc2c1
InChIInChI=1S/C23H30N2O2/c1-4-6-8-14-26-21-13-12-18-15-20(11-10-19(18)16-21)22-24-23(27-25-22)17(3)9-7-5-2/h10-13,15-17H,4-9,14H2,1-3H3
InChIKeyAOJIQXHPSNARFH-UHFFFAOYSA-N
MW366.51 g/mol
LogP6.75
Rot. Bonds10

About 5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole

5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole (PubChem CID 131981288) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole
PubChem CID131981288
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole
SMILESCCCCCOc1ccc2cc(-c3noc(C(C)CCCC)n3)ccc2c1
InChIInChI=1S/C23H30N2O2/c1-4-6-8-14-26-21-13-12-18-15-20(11-10-19(18)16-21)22-24-23(27-25-22)17(3)9-7-5-2/h10-13,15-17H,4-9,14H2,1-3H3
InChIKeyAOJIQXHPSNARFH-UHFFFAOYSA-N
XLogP6.75
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 56.75
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

3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
CID 145378566
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
ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 145056686
trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 159219508
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685787
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine
CID 139665367

Frequently Asked Questions

What is the IUPAC name of 5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole (CID 131981288) is 5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole is CCCCCOc1ccc2cc(-c3noc(C(C)CCCC)n3)ccc2c1.
What is the InChIKey of 5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole?
The InChIKey is AOJIQXHPSNARFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-4-6-8-14-26-21-13-12-18-15-20(11-10-19(18)16-21)22-24-23(27-25-22)17(3)9-7-5-2/h10-13,15-17H,4-9,14H2,1-3H3.
What are the key properties of 5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole?
5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole has a molecular weight of 366.51 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 131981288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).