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

C19H19Cl2NO2S — CID 515423

IUPAC5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3ccsc3)cc2Cl)on1
InChIInChI=1S/C19H19Cl2NO2S/c1-13-9-16(24-22-13)5-3-2-4-7-23-19-17(20)10-15(11-18(19)21)14-6-8-25-12-14/h6,8-12H,2-5,7H2,1H3
InChIKeySSFUBYYUOSWMNW-UHFFFAOYSA-N
MW396.34 g/mol
LogP6.81
Rot. Bonds8

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

5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole (PubChem CID 515423) has the molecular formula C19H19Cl2NO2S and a molecular weight of 396.34 g/mol. Its IUPAC name is 5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole
PubChem CID515423
Molecular FormulaC19H19Cl2NO2S
Molecular Weight396.34 g/mol
Exact Mass395.05
IUPAC Name5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3ccsc3)cc2Cl)on1
InChIInChI=1S/C19H19Cl2NO2S/c1-13-9-16(24-22-13)5-3-2-4-7-23-19-17(20)10-15(11-18(19)21)14-6-8-25-12-14/h6,8-12H,2-5,7H2,1H3
InChIKeySSFUBYYUOSWMNW-UHFFFAOYSA-N
XLogP6.81
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.34
LogP ≤ 56.81
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-{5-[2,6-Dichloro-4-(2-furanyl)phenoxy]pentyl}-3-methylisoxazole
CID 515426
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-(3-furyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515427
5-[5-[2,6-Dichloro-4-(5-methyl-2-furyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515428
5-[5-[2,6-Dichloro-4-(5-chloro-2-furyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515429
5-[5-[2,6-Dichloro-4-(2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 10000800
5-[7-(2-Chloro-4-methyl-phenoxy)heptyl]-3-methyl-isoxazole
CID 5271204
5-[5-[2,6-Dichloro-4-(4,5-dimethyl-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515422
3-Methyl-5-[5-[4-(2-thienyl)phenoxy]pentyl]isoxazole
CID 10336575
5-[5-[2,6-Dimethyl-4-(5-methyl-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 15954766
5-[5-[2,6-Dimethyl-4-(3-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 15954767

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole (CID 515423) is 5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(Cl)cc(-c3ccsc3)cc2Cl)on1.
What is the InChIKey of 5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole?
The InChIKey is SSFUBYYUOSWMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO2S/c1-13-9-16(24-22-13)5-3-2-4-7-23-19-17(20)10-15(11-18(19)21)14-6-8-25-12-14/h6,8-12H,2-5,7H2,1H3.
What are the key properties of 5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole?
5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole has a molecular weight of 396.34 g/mol, XLogP of 6.81, 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-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).