4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one

C18H20BrNO2S — CID 55738710

IUPAC4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1Br)N1CCCC1c1cccs1
InChIInChI=1S/C18H20BrNO2S/c19-14-6-1-2-8-16(14)22-12-4-10-18(21)20-11-3-7-15(20)17-9-5-13-23-17/h1-2,5-6,8-9,13,15H,3-4,7,10-12H2
InChIKeyJRAHXQLOXLVJMI-UHFFFAOYSA-N
MW394.33 g/mol
LogP5.03
Rot. Bonds6

About 4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one

4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one (PubChem CID 55738710) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
PubChem CID55738710
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC Name4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1Br)N1CCCC1c1cccs1
InChIInChI=1S/C18H20BrNO2S/c19-14-6-1-2-8-16(14)22-12-4-10-18(21)20-11-3-7-15(20)17-9-5-13-23-17/h1-2,5-6,8-9,13,15H,3-4,7,10-12H2
InChIKeyJRAHXQLOXLVJMI-UHFFFAOYSA-N
XLogP5.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407
4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
CID 55764594
2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43075476
2-(2-phenylphenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 84870635
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(2-chlorophenoxy)acetate
CID 55371401
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate
CID 46548091
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
CID 55377124
2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 86978365

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one (CID 55738710) is 4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one is O=C(CCCOc1ccccc1Br)N1CCCC1c1cccs1.
What is the InChIKey of 4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one?
The InChIKey is JRAHXQLOXLVJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2S/c19-14-6-1-2-8-16(14)22-12-4-10-18(21)20-11-3-7-15(20)17-9-5-13-23-17/h1-2,5-6,8-9,13,15H,3-4,7,10-12H2.
What are the key properties of 4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one?
4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one has a molecular weight of 394.33 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 55738710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).