3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole

C26H33NO2S — CID 22995203

IUPAC3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole
SMILESCCC/C=C/c1ccc(-c2cc(-c3ccc(OCCCCCCCC)cc3)no2)s1
InChIInChI=1S/C26H33NO2S/c1-3-5-7-8-9-11-19-28-22-15-13-21(14-16-22)24-20-25(29-27-24)26-18-17-23(30-26)12-10-6-4-2/h10,12-18,20H,3-9,11,19H2,1-2H3/b12-10+
InChIKeyBJSHOVUOCIBVPV-ZRDIBKRKSA-N
MW423.62 g/mol
LogP8.62
Rot. Bonds13

About 3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole

3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole (PubChem CID 22995203) has the molecular formula C26H33NO2S and a molecular weight of 423.62 g/mol. Its IUPAC name is 3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole
PubChem CID22995203
Molecular FormulaC26H33NO2S
Molecular Weight423.62 g/mol
Exact Mass423.22
IUPAC Name3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole
SMILESCCC/C=C/c1ccc(-c2cc(-c3ccc(OCCCCCCCC)cc3)no2)s1
InChIInChI=1S/C26H33NO2S/c1-3-5-7-8-9-11-19-28-22-15-13-21(14-16-22)24-20-25(29-27-24)26-18-17-23(30-26)12-10-6-4-2/h10,12-18,20H,3-9,11,19H2,1-2H3/b12-10+
InChIKeyBJSHOVUOCIBVPV-ZRDIBKRKSA-N
XLogP8.62
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 58.62
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 3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole?
The IUPAC name of 3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole (CID 22995203) is 3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole?
The canonical SMILES for 3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole is CCC/C=C/c1ccc(-c2cc(-c3ccc(OCCCCCCCC)cc3)no2)s1.
What is the InChIKey of 3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole?
The InChIKey is BJSHOVUOCIBVPV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H33NO2S/c1-3-5-7-8-9-11-19-28-22-15-13-21(14-16-22)24-20-25(29-27-24)26-18-17-23(30-26)12-10-6-4-2/h10,12-18,20H,3-9,11,19H2,1-2H3/b12-10+.
What are the key properties of 3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole?
3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole has a molecular weight of 423.62 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octoxyphenyl)-5-[5-[(E)-pent-1-enyl]thiophen-2-yl]-1,2-oxazole is sourced from PubChem (CID 22995203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).