5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole

C21H25NO2S — CID 15954767

IUPAC5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(C)cc(-c3ccsc3)cc2C)on1
InChIInChI=1S/C21H25NO2S/c1-15-11-19(18-8-10-25-14-18)12-16(2)21(15)23-9-6-4-5-7-20-13-17(3)22-24-20/h8,10-14H,4-7,9H2,1-3H3
InChIKeyLUBRNBLHQMBRKD-UHFFFAOYSA-N
MW355.50 g/mol
LogP6.12
Rot. Bonds8

About 5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole

5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole (PubChem CID 15954767) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole
PubChem CID15954767
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(C)cc(-c3ccsc3)cc2C)on1
InChIInChI=1S/C21H25NO2S/c1-15-11-19(18-8-10-25-14-18)12-16(2)21(15)23-9-6-4-5-7-20-13-17(3)22-24-20/h8,10-14H,4-7,9H2,1-3H3
InChIKeyLUBRNBLHQMBRKD-UHFFFAOYSA-N
XLogP6.12
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 56.12
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-[3-(2,6-Dimethyl-4-phenyl-phenoxy)propyl]-3-methyl-isoxazole
CID 515980
5-[3-[2,6-Dimethyl-4-(m-tolyl)phenoxy]propyl]-3-methyl-isoxazole
CID 515981
5-[3-[4-(4-Methoxyphenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
CID 515984
3-(4-Methoxyphenyl)-4-(2-thienyl)isoxazole
CID 145916483
5-[5-[2,6-Dichloro-4-(3-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515423
5-[5-[2,6-Dichloro-4-(5-methyl-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515424
5-[5-[2,6-Dichloro-4-(5-chloro-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515425
5-[5-[2,6-Dichloro-4-(2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 10000800
5-[5-[4-(3-Furyl)-2,6-dimethyl-phenoxy]pentyl]-3-methyl-isoxazole
CID 5273098
5-[5-[2,6-Dichloro-4-(4,5-dimethyl-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515422
3,5-Diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]isoxazole
CID 5271167
5-[5-[2-Ethyl-4-(3-furyl)-6-methyl-phenoxy]pentyl]-3-methyl-isoxazole
CID 5273097

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole (CID 15954767) is 5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(C)cc(-c3ccsc3)cc2C)on1.
What is the InChIKey of 5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole?
The InChIKey is LUBRNBLHQMBRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-15-11-19(18-8-10-25-14-18)12-16(2)21(15)23-9-6-4-5-7-20-13-17(3)22-24-20/h8,10-14H,4-7,9H2,1-3H3.
What are the key properties of 5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole?
5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole has a molecular weight of 355.50 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,6-dimethyl-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 15954767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).