5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

C21H23Cl2NO2S — CID 515422

IUPAC5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3cc(C)c(C)s3)cc2Cl)on1
InChIInChI=1S/C21H23Cl2NO2S/c1-13-9-20(27-15(13)3)16-11-18(22)21(19(23)12-16)25-8-6-4-5-7-17-10-14(2)24-26-17/h9-12H,4-8H2,1-3H3
InChIKeyZZFBXNVOPXFAIZ-UHFFFAOYSA-N
MW424.39 g/mol
LogP7.43
Rot. Bonds8

About 5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 515422) has the molecular formula C21H23Cl2NO2S and a molecular weight of 424.39 g/mol. Its IUPAC name is 5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID515422
Molecular FormulaC21H23Cl2NO2S
Molecular Weight424.39 g/mol
Exact Mass423.08
IUPAC Name5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3cc(C)c(C)s3)cc2Cl)on1
InChIInChI=1S/C21H23Cl2NO2S/c1-13-9-20(27-15(13)3)16-11-18(22)21(19(23)12-16)25-8-6-4-5-7-17-10-14(2)24-26-17/h9-12H,4-8H2,1-3H3
InChIKeyZZFBXNVOPXFAIZ-UHFFFAOYSA-N
XLogP7.43
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 57.43
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-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (CID 515422) is 5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(Cl)cc(-c3cc(C)c(C)s3)cc2Cl)on1.
What is the InChIKey of 5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is ZZFBXNVOPXFAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO2S/c1-13-9-20(27-15(13)3)16-11-18(22)21(19(23)12-16)25-8-6-4-5-7-17-10-14(2)24-26-17/h9-12H,4-8H2,1-3H3.
What are the key properties of 5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 424.39 g/mol, XLogP of 7.43, 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-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).