1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone

C18H26BNO4 — CID 75486984

IUPAC1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone
SMILESCC1(C)OB(CC(=O)c2ccc(N3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)13-16(21)14-5-7-15(8-6-14)20-9-11-22-12-10-20/h5-8H,9-13H2,1-4H3
InChIKeyJVRHANVQIUTXOU-UHFFFAOYSA-N
MW331.22 g/mol
LogP2.80
Rot. Bonds4

About 1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone

1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone (PubChem CID 75486984) has the molecular formula C18H26BNO4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone
PubChem CID75486984
Molecular FormulaC18H26BNO4
Molecular Weight331.22 g/mol
Exact Mass331.20
IUPAC Name1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone
SMILESCC1(C)OB(CC(=O)c2ccc(N3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)13-16(21)14-5-7-15(8-6-14)20-9-11-22-12-10-20/h5-8H,9-13H2,1-4H3
InChIKeyJVRHANVQIUTXOU-UHFFFAOYSA-N
XLogP2.80
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 52.80
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

2-chloro-1-(4-morpholin-4-ylphenyl)ethanone
CID 130136658
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
2-hydroxy-1-[4-[[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216761
4-morpholin-4-ylbenzenecarbothioic S-acid
CID 20689810
8-(4-morpholin-4-ylphenyl)-8-oxooctanoic acid
CID 68621761
4-[4-[(E)-3-(4-morpholin-4-ylphenyl)but-2-en-2-yl]phenyl]morpholine
CID 15946701
3,5,5-trimethyl-1-(4-morpholin-4-ylphenyl)hexan-1-one
CID 59941203
3-methyl-1-(4-morpholin-4-ylphenyl)but-2-en-1-one
CID 146007688
2-(4-morpholin-4-ylphenyl)-1-phenylethanone
CID 22052973
2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone
CID 87584773
5-(4-methylphenyl)-1-(4-morpholin-4-ylphenyl)pentan-1-one
CID 90150489

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone?
The IUPAC name of 1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone (CID 75486984) is 1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone.
What is the SMILES notation for 1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone?
The canonical SMILES for 1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone is CC1(C)OB(CC(=O)c2ccc(N3CCOCC3)cc2)OC1(C)C.
What is the InChIKey of 1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone?
The InChIKey is JVRHANVQIUTXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)13-16(21)14-5-7-15(8-6-14)20-9-11-22-12-10-20/h5-8H,9-13H2,1-4H3.
What are the key properties of 1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone?
1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone has a molecular weight of 331.22 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone is sourced from PubChem (CID 75486984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).