ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate

C21H16ClF2NO3 — CID 58134516

IUPACethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate
SMILESCCOC(=O)COc1cc(-c2ccc(Cl)c(F)c2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H16ClF2NO3/c1-2-27-21(26)12-28-20-11-15(14-5-8-17(22)18(24)9-14)10-19(25-20)13-3-6-16(23)7-4-13/h3-11H,2,12H2,1H3
InChIKeyZBGPMMFAKJXNBT-UHFFFAOYSA-N
MW403.81 g/mol
LogP5.29
Rot. Bonds6

About ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate

ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate (PubChem CID 58134516) has the molecular formula C21H16ClF2NO3 and a molecular weight of 403.81 g/mol. Its IUPAC name is ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate
PubChem CID58134516
Molecular FormulaC21H16ClF2NO3
Molecular Weight403.81 g/mol
Exact Mass403.08
IUPAC Nameethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate
SMILESCCOC(=O)COc1cc(-c2ccc(Cl)c(F)c2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H16ClF2NO3/c1-2-27-21(26)12-28-20-11-15(14-5-8-17(22)18(24)9-14)10-19(25-20)13-3-6-16(23)7-4-13/h3-11H,2,12H2,1H3
InChIKeyZBGPMMFAKJXNBT-UHFFFAOYSA-N
XLogP5.29
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.81
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate?
The IUPAC name of ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate (CID 58134516) is ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate?
The canonical SMILES for ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate is CCOC(=O)COc1cc(-c2ccc(Cl)c(F)c2)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate?
The InChIKey is ZBGPMMFAKJXNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO3/c1-2-27-21(26)12-28-20-11-15(14-5-8-17(22)18(24)9-14)10-19(25-20)13-3-6-16(23)7-4-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate?
ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate has a molecular weight of 403.81 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 58134516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).