2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

C21H23ClF3NO5 — CID 13390055

IUPAC2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCCCCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C21H23ClF3NO5/c1-3-4-9-28-10-11-29-20(27)14(2)30-16-5-7-17(8-6-16)31-19-18(22)12-15(13-26-19)21(23,24)25/h5-8,12-14H,3-4,9-11H2,1-2H3
InChIKeyFROXMDNXWHKUKC-UHFFFAOYSA-N
MW461.86 g/mol
LogP5.67
Rot. Bonds11

About 2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 13390055) has the molecular formula C21H23ClF3NO5 and a molecular weight of 461.86 g/mol. Its IUPAC name is 2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

Compound Name2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
PubChem CID13390055
Molecular FormulaC21H23ClF3NO5
Molecular Weight461.86 g/mol
Exact Mass461.12
IUPAC Name2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCCCCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C21H23ClF3NO5/c1-3-4-9-28-10-11-29-20(27)14(2)30-16-5-7-17(8-6-16)31-19-18(22)12-15(13-26-19)21(23,24)25/h5-8,12-14H,3-4,9-11H2,1-2H3
InChIKeyFROXMDNXWHKUKC-UHFFFAOYSA-N
XLogP5.67
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.86
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of 2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 13390055) is 2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for 2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for 2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is CCCCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is FROXMDNXWHKUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3NO5/c1-3-4-9-28-10-11-29-20(27)14(2)30-16-5-7-17(8-6-16)31-19-18(22)12-15(13-26-19)21(23,24)25/h5-8,12-14H,3-4,9-11H2,1-2H3.
What are the key properties of 2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 461.86 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 13390055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).