4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid

C26H42FNO8Si — CID 174360837

IUPAC4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
SMILESCCO[Si](CCCNC(=O)OCCCCCCOc1cc(CC=CC(=O)O)ccc1F)(OCC)OCC
InChIInChI=1S/C26H42FNO8Si/c1-4-34-37(35-5-2,36-6-3)20-12-17-28-26(31)33-19-10-8-7-9-18-32-24-21-22(15-16-23(24)27)13-11-14-25(29)30/h11,14-16,21H,4-10,12-13,17-20H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyIFXLWAWWGUHKIQ-UHFFFAOYSA-N
MW543.71 g/mol
LogP5.11
Rot. Bonds21

About 4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid

4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid (PubChem CID 174360837) has the molecular formula C26H42FNO8Si and a molecular weight of 543.71 g/mol. Its IUPAC name is 4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
PubChem CID174360837
Molecular FormulaC26H42FNO8Si
Molecular Weight543.71 g/mol
Exact Mass543.27
IUPAC Name4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
SMILESCCO[Si](CCCNC(=O)OCCCCCCOc1cc(CC=CC(=O)O)ccc1F)(OCC)OCC
InChIInChI=1S/C26H42FNO8Si/c1-4-34-37(35-5-2,36-6-3)20-12-17-28-26(31)33-19-10-8-7-9-18-32-24-21-22(15-16-23(24)27)13-11-14-25(29)30/h11,14-16,21H,4-10,12-13,17-20H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyIFXLWAWWGUHKIQ-UHFFFAOYSA-N
XLogP5.11
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid?
The IUPAC name of 4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid (CID 174360837) is 4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid.
What is the SMILES notation for 4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid?
The canonical SMILES for 4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid is CCO[Si](CCCNC(=O)OCCCCCCOc1cc(CC=CC(=O)O)ccc1F)(OCC)OCC.
What is the InChIKey of 4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid?
The InChIKey is IFXLWAWWGUHKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42FNO8Si/c1-4-34-37(35-5-2,36-6-3)20-12-17-28-26(31)33-19-10-8-7-9-18-32-24-21-22(15-16-23(24)27)13-11-14-25(29)30/h11,14-16,21H,4-10,12-13,17-20H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid?
4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid has a molecular weight of 543.71 g/mol, XLogP of 5.11, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid is sourced from PubChem (CID 174360837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).