1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

C26H30N2O3 — CID 110547523

IUPAC1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(c3ccc(OCC)cc3)=C(N3CCCC3)C2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-3-5-8-19-9-13-21(14-10-19)28-25(29)23(20-11-15-22(16-12-20)31-4-2)24(26(28)30)27-17-6-7-18-27/h9-16H,3-8,17-18H2,1-2H3
InChIKeyUQIOZAICJIDKAZ-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.81
Rot. Bonds8

About 1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (PubChem CID 110547523) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
PubChem CID110547523
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(c3ccc(OCC)cc3)=C(N3CCCC3)C2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-3-5-8-19-9-13-21(14-10-19)28-25(29)23(20-11-15-22(16-12-20)31-4-2)24(26(28)30)27-17-6-7-18-27/h9-16H,3-8,17-18H2,1-2H3
InChIKeyUQIOZAICJIDKAZ-UHFFFAOYSA-N
XLogP4.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-piperidin-1-ylpyrrol-1-yl]benzonitrile
CID 110547979
1-(4-methylphenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577575
1-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547437
1-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547267
1-(4-butylphenyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110573750
1-(4-propan-2-ylphenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577674
4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile
CID 110577687
3-(4-ethoxyphenyl)-1-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110547822
3-chloro-4-(4-ethoxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110581039
1-(4-ethylphenyl)-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573681
1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544987
3-phenyl-1-(4-phenylmethoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110561432

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (CID 110547523) is 1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(c3ccc(OCC)cc3)=C(N3CCCC3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The InChIKey is UQIOZAICJIDKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-3-5-8-19-9-13-21(14-10-19)28-25(29)23(20-11-15-22(16-12-20)31-4-2)24(26(28)30)27-17-6-7-18-27/h9-16H,3-8,17-18H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione has a molecular weight of 418.54 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110547523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).