ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate

C19H15F3O5S — CID 69121858

IUPACethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15F3O5S/c1-2-24-18(23)26-17-16(14-5-3-4-6-15(14)28-17)25-11-12-7-9-13(10-8-12)27-19(20,21)22/h3-10H,2,11H2,1H3
InChIKeyZEIGGPPPSCTTJM-UHFFFAOYSA-N
MW412.39 g/mol
LogP5.91
Rot. Bonds6

About ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate

ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate (PubChem CID 69121858) has the molecular formula C19H15F3O5S and a molecular weight of 412.39 g/mol. Its IUPAC name is ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate
PubChem CID69121858
Molecular FormulaC19H15F3O5S
Molecular Weight412.39 g/mol
Exact Mass412.06
IUPAC Nameethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15F3O5S/c1-2-24-18(23)26-17-16(14-5-3-4-6-15(14)28-17)25-11-12-7-9-13(10-8-12)27-19(20,21)22/h3-10H,2,11H2,1H3
InChIKeyZEIGGPPPSCTTJM-UHFFFAOYSA-N
XLogP5.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.39
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate?
The IUPAC name of ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate (CID 69121858) is ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate.
What is the SMILES notation for ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate?
The canonical SMILES for ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate is CCOC(=O)Oc1sc2ccccc2c1OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate?
The InChIKey is ZEIGGPPPSCTTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O5S/c1-2-24-18(23)26-17-16(14-5-3-4-6-15(14)28-17)25-11-12-7-9-13(10-8-12)27-19(20,21)22/h3-10H,2,11H2,1H3.
What are the key properties of ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate?
ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate has a molecular weight of 412.39 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate is sourced from PubChem (CID 69121858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).