2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene

C27H26F2O2S — CID 140923488

IUPAC2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene
SMILESCCCCc1ccc(-c2ccc(OCc3cc4ccc(OCC)cc4s3)c(F)c2F)cc1
InChIInChI=1S/C27H26F2O2S/c1-3-5-6-18-7-9-19(10-8-18)23-13-14-24(27(29)26(23)28)31-17-22-15-20-11-12-21(30-4-2)16-25(20)32-22/h7-16H,3-6,17H2,1-2H3
InChIKeyCUEDXXBZNZSHDW-UHFFFAOYSA-N
MW452.57 g/mol
LogP8.17
Rot. Bonds9

About 2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene

2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene (PubChem CID 140923488) has the molecular formula C27H26F2O2S and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene.

Molecular Properties

Compound Name2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene
PubChem CID140923488
Molecular FormulaC27H26F2O2S
Molecular Weight452.57 g/mol
Exact Mass452.16
IUPAC Name2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene
SMILESCCCCc1ccc(-c2ccc(OCc3cc4ccc(OCC)cc4s3)c(F)c2F)cc1
InChIInChI=1S/C27H26F2O2S/c1-3-5-6-18-7-9-19(10-8-18)23-13-14-24(27(29)26(23)28)31-17-22-15-20-11-12-21(30-4-2)16-25(20)32-22/h7-16H,3-6,17H2,1-2H3
InChIKeyCUEDXXBZNZSHDW-UHFFFAOYSA-N
XLogP8.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene
CID 140923523
6-(4-ethoxyphenyl)-2-[(2-fluoro-4-propylphenoxy)methyl]-1-benzothiophene
CID 140923490
1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89429715
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-ethoxy-4-[2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorobenzene
CID 89430735
1-butoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 159733897
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111
6-ethoxy-2-[2-(4-propylcyclohexyl)ethyl]-1-benzothiophene
CID 140923464

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene?
The IUPAC name of 2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene (CID 140923488) is 2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene.
What is the SMILES notation for 2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene?
The canonical SMILES for 2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene is CCCCc1ccc(-c2ccc(OCc3cc4ccc(OCC)cc4s3)c(F)c2F)cc1.
What is the InChIKey of 2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene?
The InChIKey is CUEDXXBZNZSHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O2S/c1-3-5-6-18-7-9-19(10-8-18)23-13-14-24(27(29)26(23)28)31-17-22-15-20-11-12-21(30-4-2)16-25(20)32-22/h7-16H,3-6,17H2,1-2H3.
What are the key properties of 2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene?
2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene has a molecular weight of 452.57 g/mol, XLogP of 8.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-butylphenyl)-2,3-difluorophenoxy]methyl]-6-ethoxy-1-benzothiophene is sourced from PubChem (CID 140923488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).