[5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate

C28H38F2O4Si — CID 147692948

IUPAC[5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CCCOc1ccc(-c2ccc([Si](C)(C)CCCC)c(F)c2F)cc1
InChIInChI=1S/C28H38F2O4Si/c1-6-7-17-35(4,5)25-15-14-24(26(29)27(25)30)22-10-12-23(13-11-22)33-16-8-9-21(18-31)19-34-28(32)20(2)3/h10-15,21,31H,2,6-9,16-19H2,1,3-5H3
InChIKeyGRIBAEAQDLTMHQ-UHFFFAOYSA-N
MW504.69 g/mol
LogP6.23
Rot. Bonds14

About [5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate

[5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate (PubChem CID 147692948) has the molecular formula C28H38F2O4Si and a molecular weight of 504.69 g/mol. Its IUPAC name is [5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
PubChem CID147692948
Molecular FormulaC28H38F2O4Si
Molecular Weight504.69 g/mol
Exact Mass504.25
IUPAC Name[5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CCCOc1ccc(-c2ccc([Si](C)(C)CCCC)c(F)c2F)cc1
InChIInChI=1S/C28H38F2O4Si/c1-6-7-17-35(4,5)25-15-14-24(26(29)27(25)30)22-10-12-23(13-11-22)33-16-8-9-21(18-31)19-34-28(32)20(2)3/h10-15,21,31H,2,6-9,16-19H2,1,3-5H3
InChIKeyGRIBAEAQDLTMHQ-UHFFFAOYSA-N
XLogP6.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[2,3-difluoro-4-(4-pentylphenyl)phenyl]-dimethylsilyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277038
[5-[4-[4-[4-[butyl(dimethyl)silyl]cyclohexyl]phenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277164
[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277106
[5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate
CID 153277134
[5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]cyclohexyl]cyclohexyl]oxy-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153276935
[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
[5-[dimethyl-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277148
[5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 149270419
[5-[4-[4-[4-[butyl(dimethyl)silyl]phenyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-hydroxy-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 147052954
[5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
CID 153276887
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
[4-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]-2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529525

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate?
The IUPAC name of [5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate (CID 147692948) is [5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CCCOc1ccc(-c2ccc([Si](C)(C)CCCC)c(F)c2F)cc1.
What is the InChIKey of [5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate?
The InChIKey is GRIBAEAQDLTMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2O4Si/c1-6-7-17-35(4,5)25-15-14-24(26(29)27(25)30)22-10-12-23(13-11-22)33-16-8-9-21(18-31)19-34-28(32)20(2)3/h10-15,21,31H,2,6-9,16-19H2,1,3-5H3.
What are the key properties of [5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate?
[5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate has a molecular weight of 504.69 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-[butyl(dimethyl)silyl]-2,3-difluorophenyl]phenoxy]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 147692948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).