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

C19H25NO4S — CID 110579121

IUPAC3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(SCCO)=C(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C19H25NO4S/c1-4-24-10-5-8-20-18(22)16(17(19(20)23)25-11-9-21)15-7-6-13(2)12-14(15)3/h6-7,12,21H,4-5,8-11H2,1-3H3
InChIKeyWMRGVJOJIPXKNQ-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.54
Rot. Bonds9

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

3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110579121) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID110579121
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(SCCO)=C(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C19H25NO4S/c1-4-24-10-5-8-20-18(22)16(17(19(20)23)25-11-9-21)15-7-6-13(2)12-14(15)3/h6-7,12,21H,4-5,8-11H2,1-3H3
InChIKeyWMRGVJOJIPXKNQ-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.54
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

3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568563
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578184
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579085
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579098
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579225
1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110578745
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578335
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549177
1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110580543
1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579756
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549207
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110579114

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 110579121) is 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is CCOCCCN1C(=O)C(SCCO)=C(c2ccc(C)cc2C)C1=O.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is WMRGVJOJIPXKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-4-24-10-5-8-20-18(22)16(17(19(20)23)25-11-9-21)15-7-6-13(2)12-14(15)3/h6-7,12,21H,4-5,8-11H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 363.48 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110579121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).