11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane

C36H64F2N2O2Si3 — CID 122231220

IUPAC11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane
SMILESCCC[C@H](F)[C@H](F)COc1ncc(-c2ccc(OCCCCCCCCCCC[Si](C)(C)C[Si](C)(C)C[Si](C)(C)C)cc2)cn1
InChIInChI=1S/C36H64F2N2O2Si3/c1-9-19-34(37)35(38)28-42-36-39-26-32(27-40-36)31-20-22-33(23-21-31)41-24-17-15-13-11-10-12-14-16-18-25-44(5,6)30-45(7,8)29-43(2,3)4/h20-23,26-27,34-35H,9-19,24-25,28-30H2,1-8H3/t34-,35+/m0/s1
InChIKeyDPAHTXSGJRTBNE-OIDHKYIRSA-N
MW679.17 g/mol
LogP11.72
Rot. Bonds24

About 11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane

11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane (PubChem CID 122231220) has the molecular formula C36H64F2N2O2Si3 and a molecular weight of 679.17 g/mol. Its IUPAC name is 11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane.

Molecular Properties

Compound Name11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane
PubChem CID122231220
Molecular FormulaC36H64F2N2O2Si3
Molecular Weight679.17 g/mol
Exact Mass678.42
IUPAC Name11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane
SMILESCCC[C@H](F)[C@H](F)COc1ncc(-c2ccc(OCCCCCCCCCCC[Si](C)(C)C[Si](C)(C)C[Si](C)(C)C)cc2)cn1
InChIInChI=1S/C36H64F2N2O2Si3/c1-9-19-34(37)35(38)28-42-36-39-26-32(27-40-36)31-20-22-33(23-21-31)41-24-17-15-13-11-10-12-14-16-18-25-44(5,6)30-45(7,8)29-43(2,3)4/h20-23,26-27,34-35H,9-19,24-25,28-30H2,1-8H3/t34-,35+/m0/s1
InChIKeyDPAHTXSGJRTBNE-OIDHKYIRSA-N
XLogP11.72
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.17
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[dimethyl(trimethylsilylmethyl)silyl]methyl-[11-[5-(4-hexoxyphenyl)pyrimidin-2-yl]oxyundecyl]-dimethylsilane
CID 102334406
[dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane
CID 102334408
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine
CID 18658272
ethyl-dimethyl-[6-[4-(2-octoxypyrimidin-5-yl)phenoxy]hexyl]silane
CID 18964605
1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 58823313
5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine
CID 101074691
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine
CID 139670464
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine
CID 139670467
5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
CID 67864487
dimethyl-[8-[4-(5-octylpyrimidin-2-yl)phenoxy]octyl]-(trimethylsilylmethyl)silane
CID 22677041
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281

Frequently Asked Questions

What is the IUPAC name of 11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane?
The IUPAC name of 11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane (CID 122231220) is 11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane.
What is the SMILES notation for 11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane?
The canonical SMILES for 11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane is CCC[C@H](F)[C@H](F)COc1ncc(-c2ccc(OCCCCCCCCCCC[Si](C)(C)C[Si](C)(C)C[Si](C)(C)C)cc2)cn1.
What is the InChIKey of 11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane?
The InChIKey is DPAHTXSGJRTBNE-OIDHKYIRSA-N. The full InChI is InChI=1S/C36H64F2N2O2Si3/c1-9-19-34(37)35(38)28-42-36-39-26-32(27-40-36)31-20-22-33(23-21-31)41-24-17-15-13-11-10-12-14-16-18-25-44(5,6)30-45(7,8)29-43(2,3)4/h20-23,26-27,34-35H,9-19,24-25,28-30H2,1-8H3/t34-,35+/m0/s1.
What are the key properties of 11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane?
11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane has a molecular weight of 679.17 g/mol, XLogP of 11.72, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane is sourced from PubChem (CID 122231220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).