ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate

C17H16F2O3S — CID 142452925

IUPACethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate
SMILESCCOC(=O)CCC(C(=O)c1c(F)cccc1F)c1cccs1
InChIInChI=1S/C17H16F2O3S/c1-2-22-15(20)9-8-11(14-7-4-10-23-14)17(21)16-12(18)5-3-6-13(16)19/h3-7,10-11H,2,8-9H2,1H3
InChIKeyPBWDINPLGPKHOV-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.34
Rot. Bonds7

About ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate

ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate (PubChem CID 142452925) has the molecular formula C17H16F2O3S and a molecular weight of 338.38 g/mol. Its IUPAC name is ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate.

Molecular Properties

Compound Nameethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate
PubChem CID142452925
Molecular FormulaC17H16F2O3S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Nameethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate
SMILESCCOC(=O)CCC(C(=O)c1c(F)cccc1F)c1cccs1
InChIInChI=1S/C17H16F2O3S/c1-2-22-15(20)9-8-11(14-7-4-10-23-14)17(21)16-12(18)5-3-6-13(16)19/h3-7,10-11H,2,8-9H2,1H3
InChIKeyPBWDINPLGPKHOV-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate?
The IUPAC name of ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate (CID 142452925) is ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate.
What is the SMILES notation for ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate?
The canonical SMILES for ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate is CCOC(=O)CCC(C(=O)c1c(F)cccc1F)c1cccs1.
What is the InChIKey of ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate?
The InChIKey is PBWDINPLGPKHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O3S/c1-2-22-15(20)9-8-11(14-7-4-10-23-14)17(21)16-12(18)5-3-6-13(16)19/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate?
ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate has a molecular weight of 338.38 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,6-difluorophenyl)-5-oxo-4-thiophen-2-ylpentanoate is sourced from PubChem (CID 142452925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).