2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone

C15H20ClNO3 — CID 108754234

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
SMILESCOC1CCN(C(=O)COc2cc(C)c(Cl)c(C)c2)C1
InChIInChI=1S/C15H20ClNO3/c1-10-6-13(7-11(2)15(10)16)20-9-14(18)17-5-4-12(8-17)19-3/h6-7,12H,4-5,8-9H2,1-3H3
InChIKeyWMWFMDRIGOHPRY-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.58
Rot. Bonds4

About 2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone

2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone (PubChem CID 108754234) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
PubChem CID108754234
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
SMILESCOC1CCN(C(=O)COc2cc(C)c(Cl)c(C)c2)C1
InChIInChI=1S/C15H20ClNO3/c1-10-6-13(7-11(2)15(10)16)20-9-14(18)17-5-4-12(8-17)19-3/h6-7,12H,4-5,8-9H2,1-3H3
InChIKeyWMWFMDRIGOHPRY-UHFFFAOYSA-N
XLogP2.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
1-(3-methoxypyrrolidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 108730604
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530023
2-[4-(aminomethyl)phenoxy]-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530186
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
2-chloro-N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565024
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108535677
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-(dimethylsulfamoylamino)piperidine
CID 108565003

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone (CID 108754234) is 2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone is COC1CCN(C(=O)COc2cc(C)c(Cl)c(C)c2)C1.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone?
The InChIKey is WMWFMDRIGOHPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10-6-13(7-11(2)15(10)16)20-9-14(18)17-5-4-12(8-17)19-3/h6-7,12H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone?
2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone has a molecular weight of 297.78 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 108754234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).