6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene

C26H25FO2S — CID 140923490

IUPAC6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene
SMILESCCCc1ccc(OCc2cc3ccc(-c4ccc(OCC)cc4)cc3s2)c(F)c1
InChIInChI=1S/C26H25FO2S/c1-3-5-18-6-13-25(24(27)14-18)29-17-23-15-21-8-7-20(16-26(21)30-23)19-9-11-22(12-10-19)28-4-2/h6-16H,3-5,17H2,1-2H3
InChIKeyPMYDSUPNOLHHHX-UHFFFAOYSA-N
MW420.55 g/mol
LogP7.64
Rot. Bonds8

About 6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene

6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene (PubChem CID 140923490) has the molecular formula C26H25FO2S and a molecular weight of 420.55 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene
PubChem CID140923490
Molecular FormulaC26H25FO2S
Molecular Weight420.55 g/mol
Exact Mass420.16
IUPAC Name6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene
SMILESCCCc1ccc(OCc2cc3ccc(-c4ccc(OCC)cc4)cc3s2)c(F)c1
InChIInChI=1S/C26H25FO2S/c1-3-5-18-6-13-25(24(27)14-18)29-17-23-15-21-8-7-20(16-26(21)30-23)19-9-11-22(12-10-19)28-4-2/h6-16H,3-5,17H2,1-2H3
InChIKeyPMYDSUPNOLHHHX-UHFFFAOYSA-N
XLogP7.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene
CID 140923523
2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene
CID 140923488
2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]methyl]-6-propyl-1-benzothiophene
CID 134408841
6-(4-fluorophenyl)-2-propyl-1-benzothiophene
CID 134408894
6-(4-ethoxyphenyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139875219
1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
CID 90411734
6-fluoro-2-[(2-fluorophenoxy)methyl]-1-benzothiophene
CID 117179791
6-ethoxy-2-[2-(4-propylcyclohexyl)ethyl]-1-benzothiophene
CID 140923464
1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-(4-propylphenyl)benzene
CID 67791440
2,3-difluoro-1-[4-[(2-fluoro-4-propylphenoxy)methyl]phenyl]-4-methylbenzene
CID 58140637
[4-[(5-ethylthiophen-2-yl)methoxy]-3-fluorophenyl]methanamine
CID 107686357
4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene?
The IUPAC name of 6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene (CID 140923490) is 6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene.
What is the SMILES notation for 6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene?
The canonical SMILES for 6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene is CCCc1ccc(OCc2cc3ccc(-c4ccc(OCC)cc4)cc3s2)c(F)c1.
What is the InChIKey of 6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene?
The InChIKey is PMYDSUPNOLHHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO2S/c1-3-5-18-6-13-25(24(27)14-18)29-17-23-15-21-8-7-20(16-26(21)30-23)19-9-11-22(12-10-19)28-4-2/h6-16H,3-5,17H2,1-2H3.
What are the key properties of 6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene?
6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene has a molecular weight of 420.55 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene is sourced from PubChem (CID 140923490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).