ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate

C13H16Cl3NO4 — CID 6420749

IUPACethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
SMILESCCCCOC(Oc1nc(Cl)c(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C13H16Cl3NO4/c1-3-5-6-20-13(12(18)19-4-2)21-11-9(15)7-8(14)10(16)17-11/h7,13H,3-6H2,1-2H3
InChIKeySDDTVXWNHUVYCI-UHFFFAOYSA-N
MW356.63 g/mol
LogP4.13
Rot. Bonds8

About ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate

ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate (PubChem CID 6420749) has the molecular formula C13H16Cl3NO4 and a molecular weight of 356.63 g/mol. Its IUPAC name is ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
PubChem CID6420749
Molecular FormulaC13H16Cl3NO4
Molecular Weight356.63 g/mol
Exact Mass355.01
IUPAC Nameethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
SMILESCCCCOC(Oc1nc(Cl)c(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C13H16Cl3NO4/c1-3-5-6-20-13(12(18)19-4-2)21-11-9(15)7-8(14)10(16)17-11/h7,13H,3-6H2,1-2H3
InChIKeySDDTVXWNHUVYCI-UHFFFAOYSA-N
XLogP4.13
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.63
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
The IUPAC name of ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate (CID 6420749) is ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate.
What is the SMILES notation for ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
The canonical SMILES for ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate is CCCCOC(Oc1nc(Cl)c(Cl)cc1Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
The InChIKey is SDDTVXWNHUVYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO4/c1-3-5-6-20-13(12(18)19-4-2)21-11-9(15)7-8(14)10(16)17-11/h7,13H,3-6H2,1-2H3.
What are the key properties of ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate has a molecular weight of 356.63 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butoxy-2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 6420749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).