tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane

C26H42NO5PSi — CID 87872106

IUPACtert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane
SMILESCCOP(=O)(OCC)C(Cc1cccnc1C)c1cc(C)c(O[Si](C)(C)C(C)(C)C)c(OC)c1
InChIInChI=1S/C26H42NO5PSi/c1-11-30-33(28,31-12-2)24(18-21-14-13-15-27-20(21)4)22-16-19(3)25(23(17-22)29-8)32-34(9,10)26(5,6)7/h13-17,24H,11-12,18H2,1-10H3
InChIKeyLGHRVLYPVVVPDL-UHFFFAOYSA-N
MW507.68 g/mol
LogP7.64
Rot. Bonds11

About tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane

tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane (PubChem CID 87872106) has the molecular formula C26H42NO5PSi and a molecular weight of 507.68 g/mol. Its IUPAC name is tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane
PubChem CID87872106
Molecular FormulaC26H42NO5PSi
Molecular Weight507.68 g/mol
Exact Mass507.26
IUPAC Nametert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane
SMILESCCOP(=O)(OCC)C(Cc1cccnc1C)c1cc(C)c(O[Si](C)(C)C(C)(C)C)c(OC)c1
InChIInChI=1S/C26H42NO5PSi/c1-11-30-33(28,31-12-2)24(18-21-14-13-15-27-20(21)4)22-16-19(3)25(23(17-22)29-8)32-34(9,10)26(5,6)7/h13-17,24H,11-12,18H2,1-10H3
InChIKeyLGHRVLYPVVVPDL-UHFFFAOYSA-N
XLogP7.64
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane (CID 87872106) is tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane is CCOP(=O)(OCC)C(Cc1cccnc1C)c1cc(C)c(O[Si](C)(C)C(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane?
The InChIKey is LGHRVLYPVVVPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42NO5PSi/c1-11-30-33(28,31-12-2)24(18-21-14-13-15-27-20(21)4)22-16-19(3)25(23(17-22)29-8)32-34(9,10)26(5,6)7/h13-17,24H,11-12,18H2,1-10H3.
What are the key properties of tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane?
tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane has a molecular weight of 507.68 g/mol, XLogP of 7.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[1-diethoxyphosphoryl-2-(2-methyl-3-pyridinyl)ethyl]-2-methoxy-6-methylphenoxy]-dimethylsilane is sourced from PubChem (CID 87872106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).