ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate

C25H17F5O2S — CID 67184743

IUPACethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cc(F)cc(-c2cccc3c(F)c(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H17F5O2S/c1-2-32-24(31)16-11-15(12-18(26)13-16)19-7-4-8-20-22(27)21(33-23(19)20)10-14-5-3-6-17(9-14)25(28,29)30/h3-9,11-13H,2,10H2,1H3
InChIKeyVMMWJJDMAHMBGP-UHFFFAOYSA-N
MW476.47 g/mol
LogP7.63
Rot. Bonds5

About ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate

ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate (PubChem CID 67184743) has the molecular formula C25H17F5O2S and a molecular weight of 476.47 g/mol. Its IUPAC name is ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
PubChem CID67184743
Molecular FormulaC25H17F5O2S
Molecular Weight476.47 g/mol
Exact Mass476.09
IUPAC Nameethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cc(F)cc(-c2cccc3c(F)c(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H17F5O2S/c1-2-32-24(31)16-11-15(12-18(26)13-16)19-7-4-8-20-22(27)21(33-23(19)20)10-14-5-3-6-17(9-14)25(28,29)30/h3-9,11-13H,2,10H2,1H3
InChIKeyVMMWJJDMAHMBGP-UHFFFAOYSA-N
XLogP7.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The IUPAC name of ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate (CID 67184743) is ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate is CCOC(=O)c1cc(F)cc(-c2cccc3c(F)c(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The InChIKey is VMMWJJDMAHMBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5O2S/c1-2-32-24(31)16-11-15(12-18(26)13-16)19-7-4-8-20-22(27)21(33-23(19)20)10-14-5-3-6-17(9-14)25(28,29)30/h3-9,11-13H,2,10H2,1H3.
What are the key properties of ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate has a molecular weight of 476.47 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-5-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 67184743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).