tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane

C31H41F2N3O4Si — CID 175178505

IUPACtert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane
SMILESCC(OC1CCCCO1)c1nccn1Cc1cc(-c2c(F)cc(C#CCCCO[Si](C)(C)C(C)(C)C)cc2F)on1
InChIInChI=1S/C31H41F2N3O4Si/c1-22(39-28-13-9-11-16-37-28)30-34-14-15-36(30)21-24-20-27(40-35-24)29-25(32)18-23(19-26(29)33)12-8-7-10-17-38-41(5,6)31(2,3)4/h14-15,18-20,22,28H,7,9-11,13,16-17,21H2,1-6H3
InChIKeyCYPDSIGJEZWSMS-UHFFFAOYSA-N
MW585.77 g/mol
LogP7.62
Rot. Bonds10

About tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane

tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane (PubChem CID 175178505) has the molecular formula C31H41F2N3O4Si and a molecular weight of 585.77 g/mol. Its IUPAC name is tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane
PubChem CID175178505
Molecular FormulaC31H41F2N3O4Si
Molecular Weight585.77 g/mol
Exact Mass585.28
IUPAC Nametert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane
SMILESCC(OC1CCCCO1)c1nccn1Cc1cc(-c2c(F)cc(C#CCCCO[Si](C)(C)C(C)(C)C)cc2F)on1
InChIInChI=1S/C31H41F2N3O4Si/c1-22(39-28-13-9-11-16-37-28)30-34-14-15-36(30)21-24-20-27(40-35-24)29-25(32)18-23(19-26(29)33)12-8-7-10-17-38-41(5,6)31(2,3)4/h14-15,18-20,22,28H,7,9-11,13,16-17,21H2,1-6H3
InChIKeyCYPDSIGJEZWSMS-UHFFFAOYSA-N
XLogP7.62
TPSA71.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 57.62
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane (CID 175178505) is tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane is CC(OC1CCCCO1)c1nccn1Cc1cc(-c2c(F)cc(C#CCCCO[Si](C)(C)C(C)(C)C)cc2F)on1.
What is the InChIKey of tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane?
The InChIKey is CYPDSIGJEZWSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N3O4Si/c1-22(39-28-13-9-11-16-37-28)30-34-14-15-36(30)21-24-20-27(40-35-24)29-25(32)18-23(19-26(29)33)12-8-7-10-17-38-41(5,6)31(2,3)4/h14-15,18-20,22,28H,7,9-11,13,16-17,21H2,1-6H3.
What are the key properties of tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane?
tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane has a molecular weight of 585.77 g/mol, XLogP of 7.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[3,5-difluoro-4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoxy]-dimethylsilane is sourced from PubChem (CID 175178505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).