ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate

C19H15F3O4S — CID 11463596

IUPACethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15F3O4S/c1-2-24-18(23)17-16(14-5-3-4-6-15(14)27-17)25-11-12-7-9-13(10-8-12)26-19(20,21)22/h3-10H,2,11H2,1H3
InChIKeyPUXBOIAJKLERMX-UHFFFAOYSA-N
MW396.39 g/mol
LogP5.56
Rot. Bonds6

About ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate

ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate (PubChem CID 11463596) has the molecular formula C19H15F3O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate
PubChem CID11463596
Molecular FormulaC19H15F3O4S
Molecular Weight396.39 g/mol
Exact Mass396.06
IUPAC Nameethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15F3O4S/c1-2-24-18(23)17-16(14-5-3-4-6-15(14)27-17)25-11-12-7-9-13(10-8-12)26-19(20,21)22/h3-10H,2,11H2,1H3
InChIKeyPUXBOIAJKLERMX-UHFFFAOYSA-N
XLogP5.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate (CID 11463596) is ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate?
The InChIKey is PUXBOIAJKLERMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O4S/c1-2-24-18(23)17-16(14-5-3-4-6-15(14)27-17)25-11-12-7-9-13(10-8-12)26-19(20,21)22/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate?
ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate has a molecular weight of 396.39 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 11463596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).