2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one

C14H17Cl2NO3 — CID 103727134

IUPAC2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C14H17Cl2NO3/c1-9(13(18)17-6-5-14(2,19)8-17)20-12-4-3-10(15)7-11(12)16/h3-4,7,9,19H,5-6,8H2,1-2H3
InChIKeyXLTJCYXSHQTTMX-UHFFFAOYSA-N
MW318.20 g/mol
LogP2.74
Rot. Bonds3

About 2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one

2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 103727134) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
PubChem CID103727134
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C14H17Cl2NO3/c1-9(13(18)17-6-5-14(2,19)8-17)20-12-4-3-10(15)7-11(12)16/h3-4,7,9,19H,5-6,8H2,1-2H3
InChIKeyXLTJCYXSHQTTMX-UHFFFAOYSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258259
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-(2,4-dichlorophenoxy)propan-1-one
CID 82038014
1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-(2,4-dichlorophenoxy)propan-1-one
CID 82037973
8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494011
2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 103726829
(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40599258
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748
(2S)-2-(2,4-dichlorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25405954
(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42469955

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one (CID 103727134) is 2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one is CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(C)(O)C1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is XLTJCYXSHQTTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-9(13(18)17-6-5-14(2,19)8-17)20-12-4-3-10(15)7-11(12)16/h3-4,7,9,19H,5-6,8H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 318.20 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 103727134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).