1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one

C20H18O2Si — CID 11483984

IUPAC1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one
SMILESC[Si](C)(C)C#CC(=O)c1ccccc1C#Cc1cccc(O)c1
InChIInChI=1S/C20H18O2Si/c1-23(2,3)14-13-20(22)19-10-5-4-8-17(19)12-11-16-7-6-9-18(21)15-16/h4-10,15,21H,1-3H3
InChIKeyALFVKALBSOHXJO-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.86
Rot. Bonds1

About 1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one

1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one (PubChem CID 11483984) has the molecular formula C20H18O2Si and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one
PubChem CID11483984
Molecular FormulaC20H18O2Si
Molecular Weight318.45 g/mol
Exact Mass318.11
IUPAC Name1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one
SMILESC[Si](C)(C)C#CC(=O)c1ccccc1C#Cc1cccc(O)c1
InChIInChI=1S/C20H18O2Si/c1-23(2,3)14-13-20(22)19-10-5-4-8-17(19)12-11-16-7-6-9-18(21)15-16/h4-10,15,21H,1-3H3
InChIKeyALFVKALBSOHXJO-UHFFFAOYSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one?
The IUPAC name of 1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one (CID 11483984) is 1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one.
What is the SMILES notation for 1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one?
The canonical SMILES for 1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one is C[Si](C)(C)C#CC(=O)c1ccccc1C#Cc1cccc(O)c1.
What is the InChIKey of 1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one?
The InChIKey is ALFVKALBSOHXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2Si/c1-23(2,3)14-13-20(22)19-10-5-4-8-17(19)12-11-16-7-6-9-18(21)15-16/h4-10,15,21H,1-3H3.
What are the key properties of 1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one?
1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one has a molecular weight of 318.45 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one is sourced from PubChem (CID 11483984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).