5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole

C25H33NO2S — CID 22995220

IUPAC5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccc(CCCC)s3)on2)cc1
InChIInChI=1S/C25H33NO2S/c1-3-5-7-8-9-10-18-27-21-14-12-20(13-15-21)23-19-24(28-26-23)25-17-16-22(29-25)11-6-4-2/h12-17,19H,3-11,18H2,1-2H3
InChIKeyGCBRZTNVTWOBKS-UHFFFAOYSA-N
MW411.61 g/mol
LogP8.15
Rot. Bonds13

About 5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole

5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole (PubChem CID 22995220) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is 5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole
PubChem CID22995220
Molecular FormulaC25H33NO2S
Molecular Weight411.61 g/mol
Exact Mass411.22
IUPAC Name5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccc(CCCC)s3)on2)cc1
InChIInChI=1S/C25H33NO2S/c1-3-5-7-8-9-10-18-27-21-14-12-20(13-15-21)23-19-24(28-26-23)25-17-16-22(29-25)11-6-4-2/h12-17,19H,3-11,18H2,1-2H3
InChIKeyGCBRZTNVTWOBKS-UHFFFAOYSA-N
XLogP8.15
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 58.15
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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Frequently Asked Questions

What is the IUPAC name of 5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole (CID 22995220) is 5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole is CCCCCCCCOc1ccc(-c2cc(-c3ccc(CCCC)s3)on2)cc1.
What is the InChIKey of 5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole?
The InChIKey is GCBRZTNVTWOBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-3-5-7-8-9-10-18-27-21-14-12-20(13-15-21)23-19-24(28-26-23)25-17-16-22(29-25)11-6-4-2/h12-17,19H,3-11,18H2,1-2H3.
What are the key properties of 5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole?
5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole has a molecular weight of 411.61 g/mol, XLogP of 8.15, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-butylthiophen-2-yl)-3-(4-octoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 22995220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).