ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate

C19H17FO5S — CID 69121400

IUPACethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCCOc1ccc(F)cc1
InChIInChI=1S/C19H17FO5S/c1-2-22-19(21)25-18-17(15-5-3-4-6-16(15)26-18)24-12-11-23-14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3
InChIKeyAKQVFVUXRZXCQH-UHFFFAOYSA-N
MW376.41 g/mol
LogP5.03
Rot. Bonds7

About ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate

ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate (PubChem CID 69121400) has the molecular formula C19H17FO5S and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate
PubChem CID69121400
Molecular FormulaC19H17FO5S
Molecular Weight376.41 g/mol
Exact Mass376.08
IUPAC Nameethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCCOc1ccc(F)cc1
InChIInChI=1S/C19H17FO5S/c1-2-22-19(21)25-18-17(15-5-3-4-6-16(15)26-18)24-12-11-23-14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3
InChIKeyAKQVFVUXRZXCQH-UHFFFAOYSA-N
XLogP5.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate?
The IUPAC name of ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate (CID 69121400) is ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate.
What is the SMILES notation for ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate?
The canonical SMILES for ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate is CCOC(=O)Oc1sc2ccccc2c1OCCOc1ccc(F)cc1.
What is the InChIKey of ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate?
The InChIKey is AKQVFVUXRZXCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO5S/c1-2-22-19(21)25-18-17(15-5-3-4-6-16(15)26-18)24-12-11-23-14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate?
ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate has a molecular weight of 376.41 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate is sourced from PubChem (CID 69121400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).