3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene

C23H15F7OS — CID 139654327

IUPAC3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene
SMILESCOc1ccc(C=Cc2ccc3c(C4=C(F)C(F)(F)C(F)(F)C4(F)F)c(C)sc3c2)cc1
InChIInChI=1S/C23H15F7OS/c1-12-18(19-20(24)22(27,28)23(29,30)21(19,25)26)16-10-7-14(11-17(16)32-12)4-3-13-5-8-15(31-2)9-6-13/h3-11H,1-2H3
InChIKeyLHXPVGPHWQVQAM-UHFFFAOYSA-N
MW472.43 g/mol
LogP7.99
Rot. Bonds4

About 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene

3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene (PubChem CID 139654327) has the molecular formula C23H15F7OS and a molecular weight of 472.43 g/mol. Its IUPAC name is 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene
PubChem CID139654327
Molecular FormulaC23H15F7OS
Molecular Weight472.43 g/mol
Exact Mass472.07
IUPAC Name3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene
SMILESCOc1ccc(C=Cc2ccc3c(C4=C(F)C(F)(F)C(F)(F)C4(F)F)c(C)sc3c2)cc1
InChIInChI=1S/C23H15F7OS/c1-12-18(19-20(24)22(27,28)23(29,30)21(19,25)26)16-10-7-14(11-17(16)32-12)4-3-13-5-8-15(31-2)9-6-13/h3-11H,1-2H3
InChIKeyLHXPVGPHWQVQAM-UHFFFAOYSA-N
XLogP7.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 173355180
3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
CID 101211724
1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-4-methoxybenzene
CID 11961846
3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-(4-methoxyphenyl)-5-[4-(4-phenylbuta-1,3-dienyl)phenyl]thiophene
CID 123942103
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane
CID 90685412
2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]thiophene
CID 102027046
4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,2-dimethylbenzene
CID 10999067
1-fluoro-3-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene
CID 89327803
1,2-dichloro-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 122615244
3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide
CID 173355371
2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene
CID 102212121

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene?
The IUPAC name of 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene (CID 139654327) is 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene.
What is the SMILES notation for 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene?
The canonical SMILES for 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene is COc1ccc(C=Cc2ccc3c(C4=C(F)C(F)(F)C(F)(F)C4(F)F)c(C)sc3c2)cc1.
What is the InChIKey of 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene?
The InChIKey is LHXPVGPHWQVQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7OS/c1-12-18(19-20(24)22(27,28)23(29,30)21(19,25)26)16-10-7-14(11-17(16)32-12)4-3-13-5-8-15(31-2)9-6-13/h3-11H,1-2H3.
What are the key properties of 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene?
3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene has a molecular weight of 472.43 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene is sourced from PubChem (CID 139654327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).