[5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate

C29H40F2O3Si — CID 153277038

IUPAC[5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CCC[Si](C)(C)c1ccc(-c2ccc(CCCCC)cc2)c(F)c1F
InChIInChI=1S/C29H40F2O3Si/c1-6-7-8-10-22-12-14-24(15-13-22)25-16-17-26(28(31)27(25)30)35(4,5)18-9-11-23(19-32)20-34-29(33)21(2)3/h12-17,23,32H,2,6-11,18-20H2,1,3-5H3
InChIKeyIVZUGGMBQVFBCW-UHFFFAOYSA-N
MW502.72 g/mol
LogP6.79
Rot. Bonds14

About [5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate

[5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate (PubChem CID 153277038) has the molecular formula C29H40F2O3Si and a molecular weight of 502.72 g/mol. Its IUPAC name is [5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
PubChem CID153277038
Molecular FormulaC29H40F2O3Si
Molecular Weight502.72 g/mol
Exact Mass502.27
IUPAC Name[5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CCC[Si](C)(C)c1ccc(-c2ccc(CCCCC)cc2)c(F)c1F
InChIInChI=1S/C29H40F2O3Si/c1-6-7-8-10-22-12-14-24(15-13-22)25-16-17-26(28(31)27(25)30)35(4,5)18-9-11-23(19-32)20-34-29(33)21(2)3/h12-17,23,32H,2,6-11,18-20H2,1,3-5H3
InChIKeyIVZUGGMBQVFBCW-UHFFFAOYSA-N
XLogP6.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277106
[5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 147692948
[5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
CID 153276887
[2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 153277071
3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 153276942
[5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304360
[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
CID 134244759
[5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[[5-hydroxy-4-(hydroxymethyl)pentyl]-dimethylsilyl]phenyl]methyl 2-methylprop-2-enoate
CID 147607622
[2-[[4-[4-(4-butylphenyl)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;2-[[4-[4-(4-butylphenyl)phenyl]phenyl]methyl]propane-1,3-diol;2-methylprop-2-enoic acid;molecular iodine;triiodide;hydroiodide
CID 159468041
[3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134244745
[5-[dimethyl-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277148
[4-[3-ethyl-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304365

Frequently Asked Questions

What is the IUPAC name of [5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate?
The IUPAC name of [5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate (CID 153277038) is [5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CCC[Si](C)(C)c1ccc(-c2ccc(CCCCC)cc2)c(F)c1F.
What is the InChIKey of [5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate?
The InChIKey is IVZUGGMBQVFBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2O3Si/c1-6-7-8-10-22-12-14-24(15-13-22)25-16-17-26(28(31)27(25)30)35(4,5)18-9-11-23(19-32)20-34-29(33)21(2)3/h12-17,23,32H,2,6-11,18-20H2,1,3-5H3.
What are the key properties of [5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate?
[5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate has a molecular weight of 502.72 g/mol, XLogP of 6.79, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153277038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).