3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione

C17H19Cl2NO4S — CID 110568563

IUPAC3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(SCCO)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C17H19Cl2NO4S/c1-2-24-8-3-6-20-16(22)14(15(17(20)23)25-9-7-21)12-5-4-11(18)10-13(12)19/h4-5,10,21H,2-3,6-9H2,1H3
InChIKeyVKKJRVAXMZUHCS-UHFFFAOYSA-N
MW404.32 g/mol
LogP3.23
Rot. Bonds9

About 3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione

3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110568563) has the molecular formula C17H19Cl2NO4S and a molecular weight of 404.32 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID110568563
Molecular FormulaC17H19Cl2NO4S
Molecular Weight404.32 g/mol
Exact Mass403.04
IUPAC Name3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(SCCO)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C17H19Cl2NO4S/c1-2-24-8-3-6-20-16(22)14(15(17(20)23)25-9-7-21)12-5-4-11(18)10-13(12)19/h4-5,10,21H,2-3,6-9H2,1H3
InChIKeyVKKJRVAXMZUHCS-UHFFFAOYSA-N
XLogP3.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110568535
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579121
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110568464
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione
CID 110568582
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568298
3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110598936
3-(2,4-dichlorophenyl)-1-(3,5-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568658
3-(2,4-dichlorophenyl)-1-(2,5-difluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568977
3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110568407
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568944
3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione
CID 110568096
3-(2,4-dichlorophenyl)-4-(3,4-dihydro-2H-quinolin-1-yl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110568553

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 110568563) is 3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is CCOCCCN1C(=O)C(SCCO)=C(c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is VKKJRVAXMZUHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO4S/c1-2-24-8-3-6-20-16(22)14(15(17(20)23)25-9-7-21)12-5-4-11(18)10-13(12)19/h4-5,10,21H,2-3,6-9H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 404.32 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110568563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).