2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone

C34H43BN2O6 — CID 161375681

IUPAC2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone
SMILESC#Cc1cccc(CC(=O)N2CCOCC2)c1.CC1(C)OB(/C=C/c2cccc(CC(=O)N3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C20H28BNO4.C14H15NO2/c1-19(2)20(3,4)26-21(25-19)9-8-16-6-5-7-17(14-16)15-18(23)22-10-12-24-13-11-22;1-2-12-4-3-5-13(10-12)11-14(16)15-6-8-17-9-7-15/h5-9,14H,10-13,15H2,1-4H3;1,3-5,10H,6-9,11H2/b9-8+;
InChIKeyVRAXASLXAQSNMZ-HRNDJLQDSA-N
MW586.54 g/mol
LogP3.80
Rot. Bonds6

About 2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone

2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone (PubChem CID 161375681) has the molecular formula C34H43BN2O6 and a molecular weight of 586.54 g/mol. Its IUPAC name is 2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone
PubChem CID161375681
Molecular FormulaC34H43BN2O6
Molecular Weight586.54 g/mol
Exact Mass586.32
IUPAC Name2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone
SMILESC#Cc1cccc(CC(=O)N2CCOCC2)c1.CC1(C)OB(/C=C/c2cccc(CC(=O)N3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C20H28BNO4.C14H15NO2/c1-19(2)20(3,4)26-21(25-19)9-8-16-6-5-7-17(14-16)15-18(23)22-10-12-24-13-11-22;1-2-12-4-3-5-13(10-12)11-14(16)15-6-8-17-9-7-15/h5-9,14H,10-13,15H2,1-4H3;1,3-5,10H,6-9,11H2/b9-8+;
InChIKeyVRAXASLXAQSNMZ-HRNDJLQDSA-N
XLogP3.80
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-morpholin-4-yl-2-[3-(2-sulfanylethynyl)phenyl]ethanone
CID 143637046
4-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]morpholine
CID 68698013
2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone
CID 162234875
2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone
CID 67952215
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
2-(4-amino-3-hydroxyphenyl)-1-morpholin-4-ylethanone
CID 69370465
1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 158521413
2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386724
2-(3-methoxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 60700942
1-morpholin-4-yl-2-[3-(triazol-1-yl)phenyl]ethanone
CID 141342527
N-hydroxy-4-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]benzamide
CID 87916102
N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-3-phenylprop-2-ynamide
CID 122144724

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone?
The IUPAC name of 2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone (CID 161375681) is 2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone.
What is the SMILES notation for 2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone?
The canonical SMILES for 2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone is C#Cc1cccc(CC(=O)N2CCOCC2)c1.CC1(C)OB(/C=C/c2cccc(CC(=O)N3CCOCC3)c2)OC1(C)C.
What is the InChIKey of 2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone?
The InChIKey is VRAXASLXAQSNMZ-HRNDJLQDSA-N. The full InChI is InChI=1S/C20H28BNO4.C14H15NO2/c1-19(2)20(3,4)26-21(25-19)9-8-16-6-5-7-17(14-16)15-18(23)22-10-12-24-13-11-22;1-2-12-4-3-5-13(10-12)11-14(16)15-6-8-17-9-7-15/h5-9,14H,10-13,15H2,1-4H3;1,3-5,10H,6-9,11H2/b9-8+;.
What are the key properties of 2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone?
2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone has a molecular weight of 586.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanone is sourced from PubChem (CID 161375681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).