trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol

C22H26N2O3 — CID 159219508

About trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol

trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol (PubChem CID 159219508) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
• PubChem CID: 159219508
• Molecular Formula: C22H26N2O3
• Molecular Weight: 366.46 g/mol
• Exact Mass: 366.19
• IUPAC Name: trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
• SMILES: CCCCCOc1ccc2cc(-c3noc([C@H]4CCC[C@@H]4O)n3)ccc2c1
• InChI: InChI=1S/C22H26N2O3/c1-2-3-4-12-26-18-11-10-15-13-17(9-8-16(15)14-18)21-23-22(27-24-21)19-6-5-7-20(19)25/h8-11,13-14,19-20,25H,2-7,12H2,1H3/t19-,20-/m0/s1
• InChIKey: KRMUHMVVDDHMTG-PMACEKPBSA-N
• XLogP: 5.09
• TPSA: 68.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol?

The IUPAC name of trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol (CID 159219508) is trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol.

What is the SMILES notation for trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol?

The canonical SMILES for trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol is CCCCCOc1ccc2cc(-c3noc([C@H]4CCC[C@@H]4O)n3)ccc2c1.

What is the InChIKey of trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol?

The InChIKey is KRMUHMVVDDHMTG-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-3-4-12-26-18-11-10-15-13-17(9-8-16(15)14-18)21-23-22(27-24-21)19-6-5-7-20(19)25/h8-11,13-14,19-20,25H,2-7,12H2,1H3/t19-,20-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol?

trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol has a molecular weight of 366.46 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol is sourced from PubChem (CID 159219508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).