2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

C16H22BNO4 — CID 168978098

IUPAC2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESCCc1nc2cc(OC)c(B3OC(C)(C)C(C)(C)O3)cc2o1
InChIInChI=1S/C16H22BNO4/c1-7-14-18-11-9-12(19-6)10(8-13(11)20-14)17-21-15(2,3)16(4,5)22-17/h8-9H,7H2,1-6H3
InChIKeyDUJLDXXCZZMHFB-UHFFFAOYSA-N
MW303.17 g/mol
LogP2.70
Rot. Bonds3

About 2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (PubChem CID 168978098) has the molecular formula C16H22BNO4 and a molecular weight of 303.17 g/mol. Its IUPAC name is 2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
PubChem CID168978098
Molecular FormulaC16H22BNO4
Molecular Weight303.17 g/mol
Exact Mass303.16
IUPAC Name2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESCCc1nc2cc(OC)c(B3OC(C)(C)C(C)(C)O3)cc2o1
InChIInChI=1S/C16H22BNO4/c1-7-14-18-11-9-12(19-6)10(8-13(11)20-14)17-21-15(2,3)16(4,5)22-17/h8-9H,7H2,1-6H3
InChIKeyDUJLDXXCZZMHFB-UHFFFAOYSA-N
XLogP2.70
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (CID 168978098) is 2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is CCc1nc2cc(OC)c(B3OC(C)(C)C(C)(C)O3)cc2o1.
What is the InChIKey of 2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The InChIKey is DUJLDXXCZZMHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO4/c1-7-14-18-11-9-12(19-6)10(8-13(11)20-14)17-21-15(2,3)16(4,5)22-17/h8-9H,7H2,1-6H3.
What are the key properties of 2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole has a molecular weight of 303.17 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 168978098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).