tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane

C31H48BNO5Si — CID 151087109

IUPACtert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane
SMILESCCCOc1cc(-c2cncc(C(CO[Si](C)(C)C(C)(C)C)=C(C)B3OC(C)(C)C(C)(C)O3)c2)ccc1OC
InChIInChI=1S/C31H48BNO5Si/c1-13-16-35-28-18-23(14-15-27(28)34-10)24-17-25(20-33-19-24)26(21-36-39(11,12)29(3,4)5)22(2)32-37-30(6,7)31(8,9)38-32/h14-15,17-20H,13,16,21H2,1-12H3
InChIKeyMLINHRFIXKATHD-UHFFFAOYSA-N
MW553.63 g/mol
LogP7.97
Rot. Bonds10

About tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane

tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane (PubChem CID 151087109) has the molecular formula C31H48BNO5Si and a molecular weight of 553.63 g/mol. Its IUPAC name is tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane
PubChem CID151087109
Molecular FormulaC31H48BNO5Si
Molecular Weight553.63 g/mol
Exact Mass553.34
IUPAC Nametert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane
SMILESCCCOc1cc(-c2cncc(C(CO[Si](C)(C)C(C)(C)C)=C(C)B3OC(C)(C)C(C)(C)O3)c2)ccc1OC
InChIInChI=1S/C31H48BNO5Si/c1-13-16-35-28-18-23(14-15-27(28)34-10)24-17-25(20-33-19-24)26(21-36-39(11,12)29(3,4)5)22(2)32-37-30(6,7)31(8,9)38-32/h14-15,17-20H,13,16,21H2,1-12H3
InChIKeyMLINHRFIXKATHD-UHFFFAOYSA-N
XLogP7.97
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane with MolForge

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Related Compounds

[(Z)-3-bromo-2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]prop-2-enoxy]-tert-butyl-dimethylsilane
CID 149129687
3-[(4R)-2,2-dihydroxy-1-oxa-2-boranuidacyclopent-4-yl]-5-(4-methoxy-3-propoxyphenyl)pyridine
CID 153474628
4-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]-2-methylpentan-2-ol
CID 153474619
[3-hydroxy-2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl] acetate
CID 146460679
methyl 3-hydroxy-2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propanoate
CID 146460658
2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
CID 156778851
2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol
CID 153474615
2-bromo-6-(4-methoxy-3-propoxyphenyl)pyridine
CID 146460657
5-(3,4-dimethoxyphenyl)-N-propylpyridine-3-carboxamide
CID 42845920
tert-butyl-[2-[5-(5-methoxy-3,3-dimethyl-2H-1,4-benzodioxin-8-yl)-3-pyridinyl]prop-2-enoxy]-dimethylsilane
CID 171049145
3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate
CID 168735150
2-(4-methoxy-3-propoxyphenyl)-1,3-thiazole-5-carbothioamide
CID 82424454

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane (CID 151087109) is tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane is CCCOc1cc(-c2cncc(C(CO[Si](C)(C)C(C)(C)C)=C(C)B3OC(C)(C)C(C)(C)O3)c2)ccc1OC.
What is the InChIKey of tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane?
The InChIKey is MLINHRFIXKATHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48BNO5Si/c1-13-16-35-28-18-23(14-15-27(28)34-10)24-17-25(20-33-19-24)26(21-36-39(11,12)29(3,4)5)22(2)32-37-30(6,7)31(8,9)38-32/h14-15,17-20H,13,16,21H2,1-12H3.
What are the key properties of tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane?
tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane has a molecular weight of 553.63 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoxy]-dimethylsilane is sourced from PubChem (CID 151087109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).