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

C23H28O3SSi — CID 11683048

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one
SMILESCOc1cc(C(=O)C#Cc2ccc(SC)cc2)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H28O3SSi/c1-23(2,3)28(6,7)26-21-15-11-18(16-22(21)25-4)20(24)14-10-17-8-12-19(27-5)13-9-17/h8-9,11-13,15-16H,1-7H3
InChIKeyQHWCLJSXUMFDCC-UHFFFAOYSA-N
MW412.63 g/mol
LogP6.04
Rot. Bonds5

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

1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one (PubChem CID 11683048) has the molecular formula C23H28O3SSi and a molecular weight of 412.63 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one
PubChem CID11683048
Molecular FormulaC23H28O3SSi
Molecular Weight412.63 g/mol
Exact Mass412.15
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one
SMILESCOc1cc(C(=O)C#Cc2ccc(SC)cc2)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H28O3SSi/c1-23(2,3)28(6,7)26-21-15-11-18(16-22(21)25-4)20(24)14-10-17-8-12-19(27-5)13-9-17/h8-9,11-13,15-16H,1-7H3
InChIKeyQHWCLJSXUMFDCC-UHFFFAOYSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.63
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(4-chlorophenyl)prop-2-yn-1-one
CID 169002331
3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one
CID 169002345
2-amino-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethanone
CID 167726239
3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoyl chloride
CID 10979521
methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
CID 11702309
1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-bromoethanone
CID 142730774
methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate
CID 18189723
1-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]ethanone
CID 22025593
1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 121427093
(NE)-N-[[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]methylidene]hydroxylamine
CID 11380504
tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane
CID 101475074
methyl 4-[tert-butyl(dimethyl)silyl]oxy-3-phenoxybenzoate
CID 10760874

Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one (CID 11683048) is 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one is COc1cc(C(=O)C#Cc2ccc(SC)cc2)ccc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one?
The InChIKey is QHWCLJSXUMFDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3SSi/c1-23(2,3)28(6,7)26-21-15-11-18(16-22(21)25-4)20(24)14-10-17-8-12-19(27-5)13-9-17/h8-9,11-13,15-16H,1-7H3.
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one?
1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one has a molecular weight of 412.63 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11683048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).