2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone

C29H37BrN2O4Si — CID 162234875

IUPAC2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone
SMILESC[Si](C)(C)C#Cc1cccc(CC(=O)N2CCOCC2)c1.O=C(Cc1cccc(Br)c1)N1CCOCC1
InChIInChI=1S/C17H23NO2Si.C12H14BrNO2/c1-21(2,3)12-7-15-5-4-6-16(13-15)14-17(19)18-8-10-20-11-9-18;13-11-3-1-2-10(8-11)9-12(15)14-4-6-16-7-5-14/h4-6,13H,8-11,14H2,1-3H3;1-3,8H,4-7,9H2
InChIKeyZVXSGMRQTFASJQ-UHFFFAOYSA-N
MW585.62 g/mol
LogP4.17
Rot. Bonds4

About 2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone

2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone (PubChem CID 162234875) has the molecular formula C29H37BrN2O4Si and a molecular weight of 585.62 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone
PubChem CID162234875
Molecular FormulaC29H37BrN2O4Si
Molecular Weight585.62 g/mol
Exact Mass584.17
IUPAC Name2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone
SMILESC[Si](C)(C)C#Cc1cccc(CC(=O)N2CCOCC2)c1.O=C(Cc1cccc(Br)c1)N1CCOCC1
InChIInChI=1S/C17H23NO2Si.C12H14BrNO2/c1-21(2,3)12-7-15-5-4-6-16(13-15)14-17(19)18-8-10-20-11-9-18;13-11-3-1-2-10(8-11)9-12(15)14-4-6-16-7-5-14/h4-6,13H,8-11,14H2,1-3H3;1-3,8H,4-7,9H2
InChIKeyZVXSGMRQTFASJQ-UHFFFAOYSA-N
XLogP4.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 159629366
1-(3-bromophenyl)-3-methyl-3-morpholin-4-ylbutan-2-one
CID 79045436
2-(3-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63394942
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
2-(3-bromophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 113076678
2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60619856
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172901337
2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337820
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
2-(3-methoxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 60700942

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone (CID 162234875) is 2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone is C[Si](C)(C)C#Cc1cccc(CC(=O)N2CCOCC2)c1.O=C(Cc1cccc(Br)c1)N1CCOCC1.
What is the InChIKey of 2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone?
The InChIKey is ZVXSGMRQTFASJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2Si.C12H14BrNO2/c1-21(2,3)12-7-15-5-4-6-16(13-15)14-17(19)18-8-10-20-11-9-18;13-11-3-1-2-10(8-11)9-12(15)14-4-6-16-7-5-14/h4-6,13H,8-11,14H2,1-3H3;1-3,8H,4-7,9H2.
What are the key properties of 2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone?
2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone has a molecular weight of 585.62 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone is sourced from PubChem (CID 162234875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).