1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone

C18H18BNO4 — CID 174070914

IUPAC1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone
SMILESCC(=O)C1(C)OB(c2cccc3oc4cccnc4c23)OC1(C)C
InChIInChI=1S/C18H18BNO4/c1-11(21)18(4)17(2,3)23-19(24-18)12-7-5-8-13-15(12)16-14(22-13)9-6-10-20-16/h5-10H,1-4H3
InChIKeyCUJPEFWLLKFJNJ-UHFFFAOYSA-N
MW323.16 g/mol
LogP2.85
Rot. Bonds2

About 1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone

1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone (PubChem CID 174070914) has the molecular formula C18H18BNO4 and a molecular weight of 323.16 g/mol. Its IUPAC name is 1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone
PubChem CID174070914
Molecular FormulaC18H18BNO4
Molecular Weight323.16 g/mol
Exact Mass323.13
IUPAC Name1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone
SMILESCC(=O)C1(C)OB(c2cccc3oc4cccnc4c23)OC1(C)C
InChIInChI=1S/C18H18BNO4/c1-11(21)18(4)17(2,3)23-19(24-18)12-7-5-8-13-15(12)16-14(22-13)9-6-10-20-16/h5-10H,1-4H3
InChIKeyCUJPEFWLLKFJNJ-UHFFFAOYSA-N
XLogP2.85
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 168785088
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate
CID 162387085
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 66697967
4,4,5,5-tetramethyl-2-(8-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
4,4,5,5-tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 153437831
1-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 100913450
4,4,5,5-tetramethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-1,3,2-dioxaborolane
CID 164569154
8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-1-carbonitrile
CID 171157559
(2-methylfuro[3,2-b]pyridin-3-yl) acetate
CID 10511904
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate
CID 140963794
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone
CID 125180268

Frequently Asked Questions

What is the IUPAC name of 1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone?
The IUPAC name of 1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone (CID 174070914) is 1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone.
What is the SMILES notation for 1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone?
The canonical SMILES for 1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone is CC(=O)C1(C)OB(c2cccc3oc4cccnc4c23)OC1(C)C.
What is the InChIKey of 1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone?
The InChIKey is CUJPEFWLLKFJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BNO4/c1-11(21)18(4)17(2,3)23-19(24-18)12-7-5-8-13-15(12)16-14(22-13)9-6-10-20-16/h5-10H,1-4H3.
What are the key properties of 1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone?
1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone has a molecular weight of 323.16 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-([1]benzofuro[3,2-b]pyridin-9-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethanone is sourced from PubChem (CID 174070914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).