5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one

C21H30ClNOS — CID 142208539

IUPAC5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one
SMILESCCC(C)CSCCN1C(=O)CCC1/C=C/CCc1cccc(Cl)c1
InChIInChI=1S/C21H30ClNOS/c1-3-17(2)16-25-14-13-23-20(11-12-21(23)24)10-5-4-7-18-8-6-9-19(22)15-18/h5-6,8-10,15,17,20H,3-4,7,11-14,16H2,1-2H3/b10-5+
InChIKeyMJWGCZDLFWWYAR-BJMVGYQFSA-N
MW380.00 g/mol
LogP5.60
Rot. Bonds10

About 5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one

5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one (PubChem CID 142208539) has the molecular formula C21H30ClNOS and a molecular weight of 380.00 g/mol. Its IUPAC name is 5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one
PubChem CID142208539
Molecular FormulaC21H30ClNOS
Molecular Weight380.00 g/mol
Exact Mass379.17
IUPAC Name5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one
SMILESCCC(C)CSCCN1C(=O)CCC1/C=C/CCc1cccc(Cl)c1
InChIInChI=1S/C21H30ClNOS/c1-3-17(2)16-25-14-13-23-20(11-12-21(23)24)10-5-4-7-18-8-6-9-19(22)15-18/h5-6,8-10,15,17,20H,3-4,7,11-14,16H2,1-2H3/b10-5+
InChIKeyMJWGCZDLFWWYAR-BJMVGYQFSA-N
XLogP5.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.00
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
CID 90949425
3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one
CID 136659507
(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one
CID 90756584
1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one
CID 163955361
7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 147986098
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one
CID 142208351
7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
CID 149297303
(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one
CID 91423369
1-chloro-3-(3-methylpentyl)benzene
CID 57308391
methyl 2-[4-[2-[4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 66885611
2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 22720067

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one (CID 142208539) is 5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one is CCC(C)CSCCN1C(=O)CCC1/C=C/CCc1cccc(Cl)c1.
What is the InChIKey of 5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one?
The InChIKey is MJWGCZDLFWWYAR-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H30ClNOS/c1-3-17(2)16-25-14-13-23-20(11-12-21(23)24)10-5-4-7-18-8-6-9-19(22)15-18/h5-6,8-10,15,17,20H,3-4,7,11-14,16H2,1-2H3/b10-5+.
What are the key properties of 5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one?
5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one has a molecular weight of 380.00 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-(3-chlorophenyl)but-1-enyl]-1-[2-(2-methylbutylsulfanyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 142208539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).