1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione

C19H23Cl2NO3S — CID 110568535

IUPAC1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(SCC)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C19H23Cl2NO3S/c1-3-5-10-25-11-6-9-22-18(23)16(17(19(22)24)26-4-2)14-8-7-13(20)12-15(14)21/h7-8,12H,3-6,9-11H2,1-2H3
InChIKeyDIGIARJVVMCESM-UHFFFAOYSA-N
MW416.37 g/mol
LogP5.03
Rot. Bonds10

About 1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione

1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione (PubChem CID 110568535) has the molecular formula C19H23Cl2NO3S and a molecular weight of 416.37 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
PubChem CID110568535
Molecular FormulaC19H23Cl2NO3S
Molecular Weight416.37 g/mol
Exact Mass415.08
IUPAC Name1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(SCC)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C19H23Cl2NO3S/c1-3-5-10-25-11-6-9-22-18(23)16(17(19(22)24)26-4-2)14-8-7-13(20)12-15(14)21/h7-8,12H,3-6,9-11H2,1-2H3
InChIKeyDIGIARJVVMCESM-UHFFFAOYSA-N
XLogP5.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione
CID 110568582
3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568563
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568298
3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione
CID 110568096
1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544344
3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110568407
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110581868
1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549449
3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110598936
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579085
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568301
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110570148

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione (CID 110568535) is 1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione is CCCCOCCCN1C(=O)C(SCC)=C(c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The InChIKey is DIGIARJVVMCESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO3S/c1-3-5-10-25-11-6-9-22-18(23)16(17(19(22)24)26-4-2)14-8-7-13(20)12-15(14)21/h7-8,12H,3-6,9-11H2,1-2H3.
What are the key properties of 1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione has a molecular weight of 416.37 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110568535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).