1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione

C23H25NO4S — CID 110557456

IUPAC1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(SCCO)=C(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C23H25NO4S/c1-3-4-5-16-6-10-18(11-7-16)24-22(26)20(21(23(24)27)29-15-14-25)17-8-12-19(28-2)13-9-17/h6-13,25H,3-5,14-15H2,1-2H3
InChIKeyWPMNFIMQKBJXPP-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.05
Rot. Bonds9

About 1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione

1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110557456) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110557456
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(SCCO)=C(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C23H25NO4S/c1-3-4-5-16-6-10-18(11-7-16)24-22(26)20(21(23(24)27)29-15-14-25)17-8-12-19(28-2)13-9-17/h6-13,25H,3-5,14-15H2,1-2H3
InChIKeyWPMNFIMQKBJXPP-UHFFFAOYSA-N
XLogP4.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557455
1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557451
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549933
3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555671
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556227
1-(3-chlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557644
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558134
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547978
3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569023
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006
1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110570858
1-(3,5-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555638

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110557456) is 1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(SCCO)=C(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is WPMNFIMQKBJXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-3-4-5-16-6-10-18(11-7-16)24-22(26)20(21(23(24)27)29-15-14-25)17-8-12-19(28-2)13-9-17/h6-13,25H,3-5,14-15H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 411.52 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110557456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).