4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one

C23H28N2O5Si — CID 177306896

IUPAC4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
SMILESC[Si](C)(C)CCOCn1c(=O)oc2cccc(CN3C(=O)c4ccccc4C3CO)c21
InChIInChI=1S/C23H28N2O5Si/c1-31(2,3)12-11-29-15-25-21-16(7-6-10-20(21)30-23(25)28)13-24-19(14-26)17-8-4-5-9-18(17)22(24)27/h4-10,19,26H,11-15H2,1-3H3
InChIKeyGDNOBSASJDZUIL-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.60
Rot. Bonds8

About 4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one

4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one (PubChem CID 177306896) has the molecular formula C23H28N2O5Si and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
PubChem CID177306896
Molecular FormulaC23H28N2O5Si
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
SMILESC[Si](C)(C)CCOCn1c(=O)oc2cccc(CN3C(=O)c4ccccc4C3CO)c21
InChIInChI=1S/C23H28N2O5Si/c1-31(2,3)12-11-29-15-25-21-16(7-6-10-20(21)30-23(25)28)13-24-19(14-26)17-8-4-5-9-18(17)22(24)27/h4-10,19,26H,11-15H2,1-3H3
InChIKeyGDNOBSASJDZUIL-UHFFFAOYSA-N
XLogP3.60
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
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

6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 176906653
6-[[(1S)-6-methoxy-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 177251419
3-hydroxy-2-(2-trimethylsilylethyl)-3H-isoindol-1-one
CID 10658286
[4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid
CID 178073245
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate
CID 174189073
tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177251391
1-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]pyrimidine-2,4-dione
CID 174059991
5-(2-hydroxyethyl)-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one
CID 167442852
4-(bromomethyl)-1-ethyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one
CID 68503428
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667
hydroxy-dimethyl-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]silane
CID 24807131
6-[(2S)-3-amino-2-(dimethylamino)propyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one;2-[(2S)-2-(dimethylamino)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]isoindole-1,3-dione;hydrazine;hydrate
CID 167538165

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one (CID 177306896) is 4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one is C[Si](C)(C)CCOCn1c(=O)oc2cccc(CN3C(=O)c4ccccc4C3CO)c21.
What is the InChIKey of 4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The InChIKey is GDNOBSASJDZUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5Si/c1-31(2,3)12-11-29-15-25-21-16(7-6-10-20(21)30-23(25)28)13-24-19(14-26)17-8-4-5-9-18(17)22(24)27/h4-10,19,26H,11-15H2,1-3H3.
What are the key properties of 4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one has a molecular weight of 440.57 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 177306896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).