methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate

C26H39FO4SSi — CID 155571353

IUPACmethyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(C)c(CO)c1)c1cc(F)c(C(C)O[Si](C)(C)C(C)(C)C)s1
InChIInChI=1S/C26H39FO4SSi/c1-16-11-12-18(13-19(16)15-28)22(26(6,7)24(29)30-8)21-14-20(27)23(32-21)17(2)31-33(9,10)25(3,4)5/h11-14,17,22,28H,15H2,1-10H3
InChIKeyPCNTZQSNHXTZTA-UHFFFAOYSA-N
MW494.75 g/mol
LogP7.10
Rot. Bonds8

About methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate

methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 155571353) has the molecular formula C26H39FO4SSi and a molecular weight of 494.75 g/mol. Its IUPAC name is methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID155571353
Molecular FormulaC26H39FO4SSi
Molecular Weight494.75 g/mol
Exact Mass494.23
IUPAC Namemethyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(C)c(CO)c1)c1cc(F)c(C(C)O[Si](C)(C)C(C)(C)C)s1
InChIInChI=1S/C26H39FO4SSi/c1-16-11-12-18(13-19(16)15-28)22(26(6,7)24(29)30-8)21-14-20(27)23(32-21)17(2)31-33(9,10)25(3,4)5/h11-14,17,22,28H,15H2,1-10H3
InChIKeyPCNTZQSNHXTZTA-UHFFFAOYSA-N
XLogP7.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (CID 155571353) is methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(C)c(CO)c1)c1cc(F)c(C(C)O[Si](C)(C)C(C)(C)C)s1.
What is the InChIKey of methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is PCNTZQSNHXTZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FO4SSi/c1-16-11-12-18(13-19(16)15-28)22(26(6,7)24(29)30-8)21-14-20(27)23(32-21)17(2)31-33(9,10)25(3,4)5/h11-14,17,22,28H,15H2,1-10H3.
What are the key properties of methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 494.75 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 155571353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).