2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran

C26H18F6OS — CID 102453639

IUPAC2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran
SMILESCCc1oc2ccccc2c1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C26H18F6OS/c1-3-18-21(16-11-7-8-12-19(16)33-18)23-22(24(27,28)26(31,32)25(23,29)30)17-13-20(34-14(17)2)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3
InChIKeyACSOOYLHYGXVDC-UHFFFAOYSA-N
MW492.48 g/mol
LogP8.86
Rot. Bonds4

About 2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran

2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran (PubChem CID 102453639) has the molecular formula C26H18F6OS and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran.

Molecular Properties

Compound Name2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran
PubChem CID102453639
Molecular FormulaC26H18F6OS
Molecular Weight492.48 g/mol
Exact Mass492.10
IUPAC Name2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran
SMILESCCc1oc2ccccc2c1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C26H18F6OS/c1-3-18-21(16-11-7-8-12-19(16)33-18)23-22(24(27,28)26(31,32)25(23,29)30)17-13-20(34-14(17)2)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3
InChIKeyACSOOYLHYGXVDC-UHFFFAOYSA-N
XLogP8.86
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzothiophen-3-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one
CID 118732205
1-Benzofuran-2-yl(2-thienyl)methanone
CID 684173
(E)-3-(1-benzothiophen-3-yl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 118732208
(E)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 5737875
2-Methyl-5-{3-[4-(methylsulfinyl)phenyl]-1-benzothiophen-5-yl}-1,3,4-oxadiazole
CID 45482691
3,5-Bis(4-methoxyphenyl)-2-thiophen-3-yl-1-benzofuran
CID 24747884
(2E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-(thiophen-2-yl)prop-2-en-1-one
CID 5337152
5-(4-Methoxyphenyl)-2-thiophen-3-yl-1-benzofuran
CID 24746764
1-[4-[2-(2-Methoxyphenyl)-1-benzothiophen-3-yl]phenyl]ethanone
CID 24794046
3-Thiophen-3-yl-1-benzofuran
CID 54184853
Phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
CID 2740119
4,5,6,7-Tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran
CID 2740333

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran?
The IUPAC name of 2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran (CID 102453639) is 2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran.
What is the SMILES notation for 2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran?
The canonical SMILES for 2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran is CCc1oc2ccccc2c1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran?
The InChIKey is ACSOOYLHYGXVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6OS/c1-3-18-21(16-11-7-8-12-19(16)33-18)23-22(24(27,28)26(31,32)25(23,29)30)17-13-20(34-14(17)2)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran?
2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran has a molecular weight of 492.48 g/mol, XLogP of 8.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-1-benzofuran is sourced from PubChem (CID 102453639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).