2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C20H14ClF3O6 — CID 158004558

IUPAC2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OC#COC(=O)CCl
InChIInChI=1S/C20H14ClF3O6/c1-13(19(26)28-11-10-27-18(25)12-21)29-15-6-8-17(9-7-15)30-16-4-2-14(3-5-16)20(22,23)24/h2-9,13H,12H2,1H3
InChIKeyFECZPPJHXJCESE-UHFFFAOYSA-N
MW442.77 g/mol
LogP4.51
Rot. Bonds6

About 2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 158004558) has the molecular formula C20H14ClF3O6 and a molecular weight of 442.77 g/mol. Its IUPAC name is 2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Name2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID158004558
Molecular FormulaC20H14ClF3O6
Molecular Weight442.77 g/mol
Exact Mass442.04
IUPAC Name2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OC#COC(=O)CCl
InChIInChI=1S/C20H14ClF3O6/c1-13(19(26)28-11-10-27-18(25)12-21)29-15-6-8-17(9-7-15)30-16-4-2-14(3-5-16)20(22,23)24/h2-9,13H,12H2,1H3
InChIKeyFECZPPJHXJCESE-UHFFFAOYSA-N
XLogP4.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.77
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 13325088
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13477880
(cyclopentylideneamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12852253
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 23325097

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of 2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 158004558) is 2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for 2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for 2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OC#COC(=O)CCl.
What is the InChIKey of 2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is FECZPPJHXJCESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3O6/c1-13(19(26)28-11-10-27-18(25)12-21)29-15-6-8-17(9-7-15)30-16-4-2-14(3-5-16)20(22,23)24/h2-9,13H,12H2,1H3.
What are the key properties of 2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 442.77 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 158004558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).