1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

C21H29NO4S — CID 110577075

IUPAC1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SCCO)=C(c2ccc(OCCC)cc2)C1=O
InChIInChI=1S/C21H29NO4S/c1-3-5-6-7-12-22-20(24)18(19(21(22)25)27-15-13-23)16-8-10-17(11-9-16)26-14-4-2/h8-11,23H,3-7,12-15H2,1-2H3
InChIKeyJHRKPUYOLIIYIT-UHFFFAOYSA-N
MW391.53 g/mol
LogP3.86
Rot. Bonds12

About 1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577075) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577075
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SCCO)=C(c2ccc(OCCC)cc2)C1=O
InChIInChI=1S/C21H29NO4S/c1-3-5-6-7-12-22-20(24)18(19(21(22)25)27-15-13-23)16-8-10-17(11-9-16)26-14-4-2/h8-11,23H,3-7,12-15H2,1-2H3
InChIKeyJHRKPUYOLIIYIT-UHFFFAOYSA-N
XLogP3.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.86
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'}

Analyze 1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556227
N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563025
1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576982
3-(2-hydroxyethylsulfanyl)-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572520
1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577013
1-(2,5-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577795
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110547010
1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577324
3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559408
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572963
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110556466
1-hexyl-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110556781

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577075) is 1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCCCCN1C(=O)C(SCCO)=C(c2ccc(OCCC)cc2)C1=O.
What is the InChIKey of 1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is JHRKPUYOLIIYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-3-5-6-7-12-22-20(24)18(19(21(22)25)27-15-13-23)16-8-10-17(11-9-16)26-14-4-2/h8-11,23H,3-7,12-15H2,1-2H3.
What are the key properties of 1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 391.53 g/mol, XLogP of 3.86, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).