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

C26H39FO4SSi — CID 175475285

IUPAC3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid
SMILESCc1ccc(C(C)(c2cc(F)c(C(C)O[Si](C)(C)C(C)(C)C)s2)C(C)(C)C(=O)O)cc1CO
InChIInChI=1S/C26H39FO4SSi/c1-16-11-12-19(13-18(16)15-28)26(8,25(6,7)23(29)30)21-14-20(27)22(32-21)17(2)31-33(9,10)24(3,4)5/h11-14,17,28H,15H2,1-10H3,(H,29,30)
InChIKeySUIUAFMWSFLHFR-UHFFFAOYSA-N
MW494.75 g/mol
LogP7.19
Rot. Bonds8

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

3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid (PubChem CID 175475285) has the molecular formula C26H39FO4SSi and a molecular weight of 494.75 g/mol. Its IUPAC name is 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid
PubChem CID175475285
Molecular FormulaC26H39FO4SSi
Molecular Weight494.75 g/mol
Exact Mass494.23
IUPAC Name3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid
SMILESCc1ccc(C(C)(c2cc(F)c(C(C)O[Si](C)(C)C(C)(C)C)s2)C(C)(C)C(=O)O)cc1CO
InChIInChI=1S/C26H39FO4SSi/c1-16-11-12-19(13-18(16)15-28)26(8,25(6,7)23(29)30)21-14-20(27)22(32-21)17(2)31-33(9,10)24(3,4)5/h11-14,17,28H,15H2,1-10H3,(H,29,30)
InChIKeySUIUAFMWSFLHFR-UHFFFAOYSA-N
XLogP7.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid?
The IUPAC name of 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid (CID 175475285) is 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid is Cc1ccc(C(C)(c2cc(F)c(C(C)O[Si](C)(C)C(C)(C)C)s2)C(C)(C)C(=O)O)cc1CO.
What is the InChIKey of 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid?
The InChIKey is SUIUAFMWSFLHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FO4SSi/c1-16-11-12-19(13-18(16)15-28)26(8,25(6,7)23(29)30)21-14-20(27)22(32-21)17(2)31-33(9,10)24(3,4)5/h11-14,17,28H,15H2,1-10H3,(H,29,30).
What are the key properties of 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid?
3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid has a molecular weight of 494.75 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorothiophen-2-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 175475285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).