3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one

C21H25FO3Si — CID 123386590

IUPAC3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one
SMILESCOC1=C(c2c(F)cc(C#C[Si](C)(C)C)cc2OC)C(=O)C2CCC1C2
InChIInChI=1S/C21H25FO3Si/c1-24-17-11-13(8-9-26(3,4)5)10-16(22)18(17)19-20(23)14-6-7-15(12-14)21(19)25-2/h10-11,14-15H,6-7,12H2,1-5H3
InChIKeyFCKLFLCNQTZEKA-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.42
Rot. Bonds3

About 3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one

3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 123386590) has the molecular formula C21H25FO3Si and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID123386590
Molecular FormulaC21H25FO3Si
Molecular Weight372.51 g/mol
Exact Mass372.16
IUPAC Name3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one
SMILESCOC1=C(c2c(F)cc(C#C[Si](C)(C)C)cc2OC)C(=O)C2CCC1C2
InChIInChI=1S/C21H25FO3Si/c1-24-17-11-13(8-9-26(3,4)5)10-16(22)18(17)19-20(23)14-6-7-15(12-14)21(19)25-2/h10-11,14-15H,6-7,12H2,1-5H3
InChIKeyFCKLFLCNQTZEKA-UHFFFAOYSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one (CID 123386590) is 3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one is COC1=C(c2c(F)cc(C#C[Si](C)(C)C)cc2OC)C(=O)C2CCC1C2.
What is the InChIKey of 3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is FCKLFLCNQTZEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO3Si/c1-24-17-11-13(8-9-26(3,4)5)10-16(22)18(17)19-20(23)14-6-7-15(12-14)21(19)25-2/h10-11,14-15H,6-7,12H2,1-5H3.
What are the key properties of 3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one?
3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 372.51 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methoxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 123386590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).