2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone

C18H17Br2NO2 — CID 41293959

IUPAC2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1Br)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C18H17Br2NO2/c19-14-8-9-17(15(20)11-14)23-12-18(22)21-10-4-7-16(21)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,12H2/t16-/m0/s1
InChIKeyZGFLPKKJCJEJJC-INIZCTEOSA-N
MW439.15 g/mol
LogP4.95
Rot. Bonds4

About 2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone

2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone (PubChem CID 41293959) has the molecular formula C18H17Br2NO2 and a molecular weight of 439.15 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
PubChem CID41293959
Molecular FormulaC18H17Br2NO2
Molecular Weight439.15 g/mol
Exact Mass436.96
IUPAC Name2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1Br)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C18H17Br2NO2/c19-14-8-9-17(15(20)11-14)23-12-18(22)21-10-4-7-16(21)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,12H2/t16-/m0/s1
InChIKeyZGFLPKKJCJEJJC-INIZCTEOSA-N
XLogP4.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.15
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dibromophenoxy)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 26700361
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone
CID 42046285
2-(2,4-dibromophenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 42885187
1-[(2R)-2-phenylpyrrolidin-1-yl]-2-quinolin-4-yloxyethanone
CID 141217853
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
2-(2-chlorophenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86917626
2-(2,4-dibromophenoxy)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403399
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 86951335
1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 43092076
2-(2-chlorophenoxy)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51325114
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
2-(2,4-dibromophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62373044

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone (CID 41293959) is 2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone is O=C(COc1ccc(Br)cc1Br)N1CCC[C@H]1c1ccccc1.
What is the InChIKey of 2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone?
The InChIKey is ZGFLPKKJCJEJJC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17Br2NO2/c19-14-8-9-17(15(20)11-14)23-12-18(22)21-10-4-7-16(21)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,12H2/t16-/m0/s1.
What are the key properties of 2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone?
2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 439.15 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 41293959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).