(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate

C18H17ClN2O4S — CID 55449054

IUPAC(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCc1noc(-c2cccs2)n1
InChIInChI=1S/C18H17ClN2O4S/c1-12-10-13(19)6-7-14(12)23-8-2-5-17(22)24-11-16-20-18(25-21-16)15-4-3-9-26-15/h3-4,6-7,9-10H,2,5,8,11H2,1H3
InChIKeyHEYQIDYOQRHKER-UHFFFAOYSA-N
MW392.86 g/mol
LogP4.66
Rot. Bonds8

About (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate

(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 55449054) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID55449054
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCc1noc(-c2cccs2)n1
InChIInChI=1S/C18H17ClN2O4S/c1-12-10-13(19)6-7-14(12)23-8-2-5-17(22)24-11-16-20-18(25-21-16)15-4-3-9-26-15/h3-4,6-7,9-10H,2,5,8,11H2,1H3
InChIKeyHEYQIDYOQRHKER-UHFFFAOYSA-N
XLogP4.66
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 38930929
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 55364962
(2R)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]propanoic acid
CID 104875390
5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 19334480
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(2-fluorobenzoyl)amino]acetate
CID 37326452
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate
CID 55448997
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643790
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 7542146

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate (CID 55449054) is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate is Cc1cc(Cl)ccc1OCCCC(=O)OCc1noc(-c2cccs2)n1.
What is the InChIKey of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is HEYQIDYOQRHKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-12-10-13(19)6-7-14(12)23-8-2-5-17(22)24-11-16-20-18(25-21-16)15-4-3-9-26-15/h3-4,6-7,9-10H,2,5,8,11H2,1H3.
What are the key properties of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate?
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 392.86 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 55449054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).