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

C23H17FO3S — CID 11474832

IUPAC[3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1sc2ccccc2c1OCCOc1ccc(F)cc1
InChIInChI=1S/C23H17FO3S/c24-17-10-12-18(13-11-17)26-14-15-27-22-19-8-4-5-9-20(19)28-23(22)21(25)16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyCSARTJUJYSOABI-UHFFFAOYSA-N
MW392.45 g/mol
LogP5.73
Rot. Bonds7

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

[3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 11474832) has the molecular formula C23H17FO3S and a molecular weight of 392.45 g/mol. Its IUPAC name is [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone
PubChem CID11474832
Molecular FormulaC23H17FO3S
Molecular Weight392.45 g/mol
Exact Mass392.09
IUPAC Name[3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1sc2ccccc2c1OCCOc1ccc(F)cc1
InChIInChI=1S/C23H17FO3S/c24-17-10-12-18(13-11-17)26-14-15-27-22-19-8-4-5-9-20(19)28-23(22)21(25)16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyCSARTJUJYSOABI-UHFFFAOYSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone?
The IUPAC name of [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone (CID 11474832) is [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone?
The canonical SMILES for [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone is O=C(c1ccccc1)c1sc2ccccc2c1OCCOc1ccc(F)cc1.
What is the InChIKey of [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone?
The InChIKey is CSARTJUJYSOABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FO3S/c24-17-10-12-18(13-11-17)26-14-15-27-22-19-8-4-5-9-20(19)28-23(22)21(25)16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone?
[3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 392.45 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 11474832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).