5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene

C27H25FOS — CID 23539134

IUPAC5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc4sccc4c3)cc2C)cc1F
InChIInChI=1S/C27H25FOS/c1-17(2)9-11-29-26-7-5-21(16-25(26)28)24-14-18(3)23(13-19(24)4)20-6-8-27-22(15-20)10-12-30-27/h5-10,12-16H,11H2,1-4H3
InChIKeyJLJBTAXMYSHESE-UHFFFAOYSA-N
MW416.56 g/mol
LogP8.34
Rot. Bonds5

About 5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene

5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene (PubChem CID 23539134) has the molecular formula C27H25FOS and a molecular weight of 416.56 g/mol. Its IUPAC name is 5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene.

Molecular Properties

Compound Name5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene
PubChem CID23539134
Molecular FormulaC27H25FOS
Molecular Weight416.56 g/mol
Exact Mass416.16
IUPAC Name5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc4sccc4c3)cc2C)cc1F
InChIInChI=1S/C27H25FOS/c1-17(2)9-11-29-26-7-5-21(16-25(26)28)24-14-18(3)23(13-19(24)4)20-6-8-27-22(15-20)10-12-30-27/h5-10,12-16H,11H2,1-4H3
InChIKeyJLJBTAXMYSHESE-UHFFFAOYSA-N
XLogP8.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene?
The IUPAC name of 5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene (CID 23539134) is 5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene.
What is the SMILES notation for 5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene?
The canonical SMILES for 5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene is CC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc4sccc4c3)cc2C)cc1F.
What is the InChIKey of 5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene?
The InChIKey is JLJBTAXMYSHESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FOS/c1-17(2)9-11-29-26-7-5-21(16-25(26)28)24-14-18(3)23(13-19(24)4)20-6-8-27-22(15-20)10-12-30-27/h5-10,12-16H,11H2,1-4H3.
What are the key properties of 5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene?
5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene has a molecular weight of 416.56 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene is sourced from PubChem (CID 23539134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).