2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane

C27H38O4SSi — CID 166173145

IUPAC2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane
SMILESCOc1cc(/C=C/c2ccc(OCOCC[Si](C)(C)C)c(SC)c2)cc(OCC=C(C)C)c1
InChIInChI=1S/C27H38O4SSi/c1-21(2)12-13-30-25-17-23(16-24(19-25)28-3)9-8-22-10-11-26(27(18-22)32-4)31-20-29-14-15-33(5,6)7/h8-12,16-19H,13-15,20H2,1-7H3/b9-8+
InChIKeyHCPPNQLTFDBKNF-CMDGGOBGSA-N
MW486.75 g/mol
LogP7.62
Rot. Bonds13

About 2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane

2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane (PubChem CID 166173145) has the molecular formula C27H38O4SSi and a molecular weight of 486.75 g/mol. Its IUPAC name is 2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane
PubChem CID166173145
Molecular FormulaC27H38O4SSi
Molecular Weight486.75 g/mol
Exact Mass486.23
IUPAC Name2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane
SMILESCOc1cc(/C=C/c2ccc(OCOCC[Si](C)(C)C)c(SC)c2)cc(OCC=C(C)C)c1
InChIInChI=1S/C27H38O4SSi/c1-21(2)12-13-30-25-17-23(16-24(19-25)28-3)9-8-22-10-11-26(27(18-22)32-4)31-20-29-14-15-33(5,6)7/h8-12,16-19H,13-15,20H2,1-7H3/b9-8+
InChIKeyHCPPNQLTFDBKNF-CMDGGOBGSA-N
XLogP7.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane (CID 166173145) is 2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane is COc1cc(/C=C/c2ccc(OCOCC[Si](C)(C)C)c(SC)c2)cc(OCC=C(C)C)c1.
What is the InChIKey of 2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is HCPPNQLTFDBKNF-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H38O4SSi/c1-21(2)12-13-30-25-17-23(16-24(19-25)28-3)9-8-22-10-11-26(27(18-22)32-4)31-20-29-14-15-33(5,6)7/h8-12,16-19H,13-15,20H2,1-7H3/b9-8+.
What are the key properties of 2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane?
2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 486.75 g/mol, XLogP of 7.62, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 166173145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).