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

C19H15F3O4S — CID 69121628

IUPACethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F3O4S/c1-2-24-18(23)26-17-16(14-5-3-4-6-15(14)27-17)25-11-12-7-9-13(10-8-12)19(20,21)22/h3-10H,2,11H2,1H3
InChIKeyKDYXRQORZITACM-UHFFFAOYSA-N
MW396.39 g/mol
LogP6.03
Rot. Bonds5

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

ethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate (PubChem CID 69121628) has the molecular formula C19H15F3O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is ethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate
PubChem CID69121628
Molecular FormulaC19H15F3O4S
Molecular Weight396.39 g/mol
Exact Mass396.06
IUPAC Nameethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F3O4S/c1-2-24-18(23)26-17-16(14-5-3-4-6-15(14)27-17)25-11-12-7-9-13(10-8-12)19(20,21)22/h3-10H,2,11H2,1H3
InChIKeyKDYXRQORZITACM-UHFFFAOYSA-N
XLogP6.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate?
The IUPAC name of ethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate (CID 69121628) is ethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate.
What is the SMILES notation for ethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate?
The canonical SMILES for ethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate is CCOC(=O)Oc1sc2ccccc2c1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate?
The InChIKey is KDYXRQORZITACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O4S/c1-2-24-18(23)26-17-16(14-5-3-4-6-15(14)27-17)25-11-12-7-9-13(10-8-12)19(20,21)22/h3-10H,2,11H2,1H3.
What are the key properties of ethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate?
ethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate has a molecular weight of 396.39 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate is sourced from PubChem (CID 69121628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).