3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one

C16H22BNO5 — CID 139208818

IUPAC3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
SMILESCOCCn1c(=O)oc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C16H22BNO5/c1-15(2)16(3,4)23-17(22-15)11-6-7-12-13(10-11)21-14(19)18(12)8-9-20-5/h6-7,10H,8-9H2,1-5H3
InChIKeyWTZUYZLSQVKTHW-UHFFFAOYSA-N
MW319.17 g/mol
LogP1.54
Rot. Bonds4

About 3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one

3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one (PubChem CID 139208818) has the molecular formula C16H22BNO5 and a molecular weight of 319.17 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
PubChem CID139208818
Molecular FormulaC16H22BNO5
Molecular Weight319.17 g/mol
Exact Mass319.16
IUPAC Name3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
SMILESCOCCn1c(=O)oc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C16H22BNO5/c1-15(2)16(3,4)23-17(22-15)11-6-7-12-13(10-11)21-14(19)18(12)8-9-20-5/h6-7,10H,8-9H2,1-5H3
InChIKeyWTZUYZLSQVKTHW-UHFFFAOYSA-N
XLogP1.54
TPSA62.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one
CID 140904048
1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one
CID 89471908
3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole
CID 123766317
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one
CID 46781076
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 166449880
3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one
CID 59535313
methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
5-cyclopropyl-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
CID 140718194
6-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787233
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one
CID 150005175
3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one
CID 62564028
2-[9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102153044

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one (CID 139208818) is 3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one is COCCn1c(=O)oc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
The InChIKey is WTZUYZLSQVKTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO5/c1-15(2)16(3,4)23-17(22-15)11-6-7-12-13(10-11)21-14(19)18(12)8-9-20-5/h6-7,10H,8-9H2,1-5H3.
What are the key properties of 3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one has a molecular weight of 319.17 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 139208818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).