3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one

C22H26O3Si — CID 169002345

IUPAC3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one
SMILESCOc1cc(C#CC(=O)c2ccccc2)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H26O3Si/c1-22(2,3)26(5,6)25-20-15-13-17(16-21(20)24-4)12-14-19(23)18-10-8-7-9-11-18/h7-11,13,15-16H,1-6H3
InChIKeyJWKLSAMHDQOCAK-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.31
Rot. Bonds4

About 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one

3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one (PubChem CID 169002345) has the molecular formula C22H26O3Si and a molecular weight of 366.53 g/mol. Its IUPAC name is 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one
PubChem CID169002345
Molecular FormulaC22H26O3Si
Molecular Weight366.53 g/mol
Exact Mass366.17
IUPAC Name3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one
SMILESCOc1cc(C#CC(=O)c2ccccc2)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H26O3Si/c1-22(2,3)26(5,6)25-20-15-13-17(16-21(20)24-4)12-14-19(23)18-10-8-7-9-11-18/h7-11,13,15-16H,1-6H3
InChIKeyJWKLSAMHDQOCAK-UHFFFAOYSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.31
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-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one?
The IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one (CID 169002345) is 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one.
What is the SMILES notation for 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one?
The canonical SMILES for 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one is COc1cc(C#CC(=O)c2ccccc2)ccc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one?
The InChIKey is JWKLSAMHDQOCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3Si/c1-22(2,3)26(5,6)25-20-15-13-17(16-21(20)24-4)12-14-19(23)18-10-8-7-9-11-18/h7-11,13,15-16H,1-6H3.
What are the key properties of 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one?
3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one has a molecular weight of 366.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one is sourced from PubChem (CID 169002345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).