2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one

C21H24BrNO4 — CID 42936291

IUPAC2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(C2CCCN2C(=O)C(C)Oc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C21H24BrNO4/c1-14(27-17-9-7-16(22)8-10-17)21(24)23-12-4-5-18(23)15-6-11-19(25-2)20(13-15)26-3/h6-11,13-14,18H,4-5,12H2,1-3H3
InChIKeyRDOUIYUCGVVACT-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.60
Rot. Bonds6

About 2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one

2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 42936291) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID42936291
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(C2CCCN2C(=O)C(C)Oc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C21H24BrNO4/c1-14(27-17-9-7-16(22)8-10-17)21(24)23-12-4-5-18(23)15-6-11-19(25-2)20(13-15)26-3/h6-11,13-14,18H,4-5,12H2,1-3H3
InChIKeyRDOUIYUCGVVACT-UHFFFAOYSA-N
XLogP4.60
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 51254391
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262567
(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 51923923
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 56814172
2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974677
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 46957653
4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 51213170
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587858
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 94618354
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587857

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one (CID 42936291) is 2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one is COc1ccc(C2CCCN2C(=O)C(C)Oc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is RDOUIYUCGVVACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-14(27-17-9-7-16(22)8-10-17)21(24)23-12-4-5-18(23)15-6-11-19(25-2)20(13-15)26-3/h6-11,13-14,18H,4-5,12H2,1-3H3.
What are the key properties of 2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 434.33 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 42936291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).