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

C20H21Cl2NO2S — CID 515424

IUPAC5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3ccc(C)s3)cc2Cl)on1
InChIInChI=1S/C20H21Cl2NO2S/c1-13-10-16(25-23-13)6-4-3-5-9-24-20-17(21)11-15(12-18(20)22)19-8-7-14(2)26-19/h7-8,10-12H,3-6,9H2,1-2H3
InChIKeyKYGNSJZUIMNDMU-UHFFFAOYSA-N
MW410.37 g/mol
LogP7.12
Rot. Bonds8

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

5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 515424) has the molecular formula C20H21Cl2NO2S and a molecular weight of 410.37 g/mol. Its IUPAC name is 5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID515424
Molecular FormulaC20H21Cl2NO2S
Molecular Weight410.37 g/mol
Exact Mass409.07
IUPAC Name5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3ccc(C)s3)cc2Cl)on1
InChIInChI=1S/C20H21Cl2NO2S/c1-13-10-16(25-23-13)6-4-3-5-9-24-20-17(21)11-15(12-18(20)22)19-8-7-14(2)26-19/h7-8,10-12H,3-6,9H2,1-2H3
InChIKeyKYGNSJZUIMNDMU-UHFFFAOYSA-N
XLogP7.12
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 57.12
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-{5-[2,6-Dichloro-4-(2-furanyl)phenoxy]pentyl}-3-methylisoxazole
CID 515426
5-[5-[2,6-Dichloro-4-(4,5-dimethylthiazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515421
5-[5-[2,6-Dichloro-4-(3-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515423
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-{5-[2,6-dichloro-4-(4,5-dihydro-3H-pyrrol-2-yl)phenoxy]pentyl}-3-methylisoxazole
CID 515436
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
4-[6-(2,6-Dichlorophenoxy)hexyl]-3,5-diethyl-isoxazole
CID 5271173

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (CID 515424) is 5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(Cl)cc(-c3ccc(C)s3)cc2Cl)on1.
What is the InChIKey of 5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is KYGNSJZUIMNDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO2S/c1-13-10-16(25-23-13)6-4-3-5-9-24-20-17(21)11-15(12-18(20)22)19-8-7-14(2)26-19/h7-8,10-12H,3-6,9H2,1-2H3.
What are the key properties of 5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 410.37 g/mol, XLogP of 7.12, 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-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).