3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene

C24H18F6O2S — CID 91000743

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
SMILESCOc1ccc(-c2cc(C3=C(c4ccccc4OC)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C24H18F6O2S/c1-13-17(12-19(33-13)14-8-10-15(31-2)11-9-14)21-20(16-6-4-5-7-18(16)32-3)22(25,26)24(29,30)23(21,27)28/h4-12H,1-3H3
InChIKeyPBRFRLZUMNANMZ-UHFFFAOYSA-N
MW484.46 g/mol
LogP7.57
Rot. Bonds5

About 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene

3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene (PubChem CID 91000743) has the molecular formula C24H18F6O2S and a molecular weight of 484.46 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
PubChem CID91000743
Molecular FormulaC24H18F6O2S
Molecular Weight484.46 g/mol
Exact Mass484.09
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
SMILESCOc1ccc(-c2cc(C3=C(c4ccccc4OC)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C24H18F6O2S/c1-13-17(12-19(33-13)14-8-10-15(31-2)11-9-14)21-20(16-6-4-5-7-18(16)32-3)22(25,26)24(29,30)23(21,27)28/h4-12H,1-3H3
InChIKeyPBRFRLZUMNANMZ-UHFFFAOYSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene (CID 91000743) is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene is COc1ccc(-c2cc(C3=C(c4ccccc4OC)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
The InChIKey is PBRFRLZUMNANMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6O2S/c1-13-17(12-19(33-13)14-8-10-15(31-2)11-9-14)21-20(16-6-4-5-7-18(16)32-3)22(25,26)24(29,30)23(21,27)28/h4-12H,1-3H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene?
3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene has a molecular weight of 484.46 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene is sourced from PubChem (CID 91000743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).