1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene

C26H27FOS — CID 23538124

IUPAC1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene
SMILESCSc1ccc(-c2cc(C)c(-c3ccc(OCC=C(C)C)c(F)c3)cc2C)cc1
InChIInChI=1S/C26H27FOS/c1-17(2)12-13-28-26-11-8-21(16-25(26)27)24-15-18(3)23(14-19(24)4)20-6-9-22(29-5)10-7-20/h6-12,14-16H,13H2,1-5H3
InChIKeyJMXLEYNPLDXMTO-UHFFFAOYSA-N
MW406.57 g/mol
LogP7.84
Rot. Bonds6

About 1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene

1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene (PubChem CID 23538124) has the molecular formula C26H27FOS and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene
PubChem CID23538124
Molecular FormulaC26H27FOS
Molecular Weight406.57 g/mol
Exact Mass406.18
IUPAC Name1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene
SMILESCSc1ccc(-c2cc(C)c(-c3ccc(OCC=C(C)C)c(F)c3)cc2C)cc1
InChIInChI=1S/C26H27FOS/c1-17(2)12-13-28-26-11-8-21(16-25(26)27)24-15-18(3)23(14-19(24)4)20-6-9-22(29-5)10-7-20/h6-12,14-16H,13H2,1-5H3
InChIKeyJMXLEYNPLDXMTO-UHFFFAOYSA-N
XLogP7.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.84
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 1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene?
The IUPAC name of 1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene (CID 23538124) is 1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene.
What is the SMILES notation for 1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene?
The canonical SMILES for 1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene is CSc1ccc(-c2cc(C)c(-c3ccc(OCC=C(C)C)c(F)c3)cc2C)cc1.
What is the InChIKey of 1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene?
The InChIKey is JMXLEYNPLDXMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FOS/c1-17(2)12-13-28-26-11-8-21(16-25(26)27)24-15-18(3)23(14-19(24)4)20-6-9-22(29-5)10-7-20/h6-12,14-16H,13H2,1-5H3.
What are the key properties of 1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene?
1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene has a molecular weight of 406.57 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene is sourced from PubChem (CID 23538124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).