7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one

C20H29BF3NO5Si — CID 178073525

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
SMILESCC1(C)OB(c2ccc(C(F)(F)F)c3c2oc(=O)n3COCC[Si](C)(C)C)OC1(C)C
InChIInChI=1S/C20H29BF3NO5Si/c1-18(2)19(3,4)30-21(29-18)14-9-8-13(20(22,23)24)15-16(14)28-17(26)25(15)12-27-10-11-31(5,6)7/h8-9H,10-12H2,1-7H3
InChIKeyKPXGETVELNCVGR-UHFFFAOYSA-N
MW459.35 g/mol
LogP4.22
Rot. Bonds6

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one (PubChem CID 178073525) has the molecular formula C20H29BF3NO5Si and a molecular weight of 459.35 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
PubChem CID178073525
Molecular FormulaC20H29BF3NO5Si
Molecular Weight459.35 g/mol
Exact Mass459.19
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
SMILESCC1(C)OB(c2ccc(C(F)(F)F)c3c2oc(=O)n3COCC[Si](C)(C)C)OC1(C)C
InChIInChI=1S/C20H29BF3NO5Si/c1-18(2)19(3,4)30-21(29-18)14-9-8-13(20(22,23)24)15-16(14)28-17(26)25(15)12-27-10-11-31(5,6)7/h8-9H,10-12H2,1-7H3
InChIKeyKPXGETVELNCVGR-UHFFFAOYSA-N
XLogP4.22
TPSA62.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-bis(2-trimethylsilylethoxymethyl)benzimidazol-2-one
CID 175715318
[4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid
CID 178073245
6-bromo-7-chloro-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-one
CID 174156080
2-[[5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 90419544
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one
CID 131734179
trimethyl-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 71280066
4-[3-amino-2-(dimethylamino)propyl]-7-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 175795101
2-[[4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 163251863
trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]methoxy]ethyl]silane
CID 169306021
5-deuterio-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 175932254
2-[[2-(ethoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]methoxy]ethyl-trimethylsilane
CID 56850686
trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-2-yl]methoxy]ethyl]silane
CID 156678796

Frequently Asked Questions

What is the IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one (CID 178073525) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one is CC1(C)OB(c2ccc(C(F)(F)F)c3c2oc(=O)n3COCC[Si](C)(C)C)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The InChIKey is KPXGETVELNCVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BF3NO5Si/c1-18(2)19(3,4)30-21(29-18)14-9-8-13(20(22,23)24)15-16(14)28-17(26)25(15)12-27-10-11-31(5,6)7/h8-9H,10-12H2,1-7H3.
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one has a molecular weight of 459.35 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 178073525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).