(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate

C14H13Cl3N2O4 — CID 55562882

IUPAC(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCCCc1noc(COC(=O)COc2cc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C14H13Cl3N2O4/c1-2-3-12-18-13(23-19-12)6-22-14(20)7-21-11-5-9(16)8(15)4-10(11)17/h4-5H,2-3,6-7H2,1H3
InChIKeyKIFXKUYMUKSWMV-UHFFFAOYSA-N
MW379.63 g/mol
LogP4.10
Rot. Bonds7

About (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate

(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 55562882) has the molecular formula C14H13Cl3N2O4 and a molecular weight of 379.63 g/mol. Its IUPAC name is (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID55562882
Molecular FormulaC14H13Cl3N2O4
Molecular Weight379.63 g/mol
Exact Mass377.99
IUPAC Name(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCCCc1noc(COC(=O)COc2cc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C14H13Cl3N2O4/c1-2-3-12-18-13(23-19-12)6-22-14(20)7-21-11-5-9(16)8(15)4-10(11)17/h4-5H,2-3,6-7H2,1H3
InChIKeyKIFXKUYMUKSWMV-UHFFFAOYSA-N
XLogP4.10
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.63
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 36687112
heptyl 2-(2,4,5-trichlorophenoxy)acetate
CID 102439223
benzyl 2-(2,4,5-trichlorophenoxy)acetate
CID 71395919
amino 2-(2,4,5-trichlorophenoxy)acetate
CID 56607198
2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate
CID 3024990
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 55315903
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 8785756
(2R)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875109
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-chlorophenoxy)acetate
CID 40755686
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-chlorophenoxy)acetate
CID 8521021
2-chloro-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 61495181
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 7999915

Frequently Asked Questions

What is the IUPAC name of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate (CID 55562882) is (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate is CCCc1noc(COC(=O)COc2cc(Cl)c(Cl)cc2Cl)n1.
What is the InChIKey of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is KIFXKUYMUKSWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2O4/c1-2-3-12-18-13(23-19-12)6-22-14(20)7-21-11-5-9(16)8(15)4-10(11)17/h4-5H,2-3,6-7H2,1H3.
What are the key properties of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate?
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 379.63 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 55562882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).