2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone

C19H20ClN3O2 — CID 154581755

IUPAC2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC2CN(c3ccccn3)CC21
InChIInChI=1S/C19H20ClN3O2/c20-15-4-6-16(7-5-15)25-13-19(24)23-10-8-14-11-22(12-17(14)23)18-3-1-2-9-21-18/h1-7,9,14,17H,8,10-13H2
InChIKeyGBGJXJXSUGFIIG-UHFFFAOYSA-N
MW357.84 g/mol
LogP2.85
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone

2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone (PubChem CID 154581755) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone
PubChem CID154581755
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC2CN(c3ccccn3)CC21
InChIInChI=1S/C19H20ClN3O2/c20-15-4-6-16(7-5-15)25-13-19(24)23-10-8-14-11-22(12-17(14)23)18-3-1-2-9-21-18/h1-7,9,14,17H,8,10-13H2
InChIKeyGBGJXJXSUGFIIG-UHFFFAOYSA-N
XLogP2.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylmethoxy-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone
CID 154583769
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
N-[(4-chlorophenoxy)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108885377
2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl)methanone
CID 167996931
2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 90558704
2-(4-chlorophenoxy)-1-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122279224
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397190
2-(4-chlorophenoxy)-1-(4-cyclopropyl-2-phenylpiperazin-1-yl)ethanone
CID 90566753
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde
CID 82023446
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone (CID 154581755) is 2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone is O=C(COc1ccc(Cl)cc1)N1CCC2CN(c3ccccn3)CC21.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone?
The InChIKey is GBGJXJXSUGFIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c20-15-4-6-16(7-5-15)25-13-19(24)23-10-8-14-11-22(12-17(14)23)18-3-1-2-9-21-18/h1-7,9,14,17H,8,10-13H2.
What are the key properties of 2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone?
2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone has a molecular weight of 357.84 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone is sourced from PubChem (CID 154581755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).