1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one

C18H20Cl2N2O3 — CID 170069657

IUPAC1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CC2CN(C(=O)COc3ccc(Cl)cc3Cl)CC2C1
InChIInChI=1S/C18H20Cl2N2O3/c1-2-3-17(23)21-7-12-9-22(10-13(12)8-21)18(24)11-25-16-5-4-14(19)6-15(16)20/h2,4-6,12-13H,1,3,7-11H2
InChIKeyLPYSGWRSHLSQBJ-UHFFFAOYSA-N
MW383.28 g/mol
LogP2.87
Rot. Bonds5

About 1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one

1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one (PubChem CID 170069657) has the molecular formula C18H20Cl2N2O3 and a molecular weight of 383.28 g/mol. Its IUPAC name is 1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one
PubChem CID170069657
Molecular FormulaC18H20Cl2N2O3
Molecular Weight383.28 g/mol
Exact Mass382.09
IUPAC Name1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CC2CN(C(=O)COc3ccc(Cl)cc3Cl)CC2C1
InChIInChI=1S/C18H20Cl2N2O3/c1-2-3-17(23)21-7-12-9-22(10-13(12)8-21)18(24)11-25-16-5-4-14(19)6-15(16)20/h2,4-6,12-13H,1,3,7-11H2
InChIKeyLPYSGWRSHLSQBJ-UHFFFAOYSA-N
XLogP2.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 166893420
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone
CID 133115148
2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750016
2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)ethanone
CID 123737817
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
2-(2,4-dichlorophenoxy)-1-(7-ethenylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
CID 123501873
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
2-(2,4-dichlorophenoxy)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075010

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one?
The IUPAC name of 1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one (CID 170069657) is 1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one.
What is the SMILES notation for 1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one?
The canonical SMILES for 1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one is C=CCC(=O)N1CC2CN(C(=O)COc3ccc(Cl)cc3Cl)CC2C1.
What is the InChIKey of 1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one?
The InChIKey is LPYSGWRSHLSQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3/c1-2-3-17(23)21-7-12-9-22(10-13(12)8-21)18(24)11-25-16-5-4-14(19)6-15(16)20/h2,4-6,12-13H,1,3,7-11H2.
What are the key properties of 1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one?
1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one has a molecular weight of 383.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one is sourced from PubChem (CID 170069657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).