6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one

C21H34BNO4Si — CID 169114168

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one
SMILESCC1(C)OB(c2ccc3c(c2)CCC(=O)N3COCC[Si](C)(C)C)OC1(C)C
InChIInChI=1S/C21H34BNO4Si/c1-20(2)21(3,4)27-22(26-20)17-9-10-18-16(14-17)8-11-19(24)23(18)15-25-12-13-28(5,6)7/h9-10,14H,8,11-13,15H2,1-7H3
InChIKeyIRWXMELVJSABSJ-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.58
Rot. Bonds6

About 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one (PubChem CID 169114168) has the molecular formula C21H34BNO4Si and a molecular weight of 403.40 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one
PubChem CID169114168
Molecular FormulaC21H34BNO4Si
Molecular Weight403.40 g/mol
Exact Mass403.24
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one
SMILESCC1(C)OB(c2ccc3c(c2)CCC(=O)N3COCC[Si](C)(C)C)OC1(C)C
InChIInChI=1S/C21H34BNO4Si/c1-20(2)21(3,4)27-22(26-20)17-9-10-18-16(14-17)8-11-19(24)23(18)15-25-12-13-28(5,6)7/h9-10,14H,8,11-13,15H2,1-7H3
InChIKeyIRWXMELVJSABSJ-UHFFFAOYSA-N
XLogP3.58
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one (CID 169114168) is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one is CC1(C)OB(c2ccc3c(c2)CCC(=O)N3COCC[Si](C)(C)C)OC1(C)C.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one?
The InChIKey is IRWXMELVJSABSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO4Si/c1-20(2)21(3,4)27-22(26-20)17-9-10-18-16(14-17)8-11-19(24)23(18)15-25-12-13-28(5,6)7/h9-10,14H,8,11-13,15H2,1-7H3.
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one?
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one has a molecular weight of 403.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 169114168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).