1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C23H23F2N3O3 — CID 110567778

IUPAC1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccccc3OC)C(=O)N(c3ccc(F)cc3F)C2=O)CC1
InChIInChI=1S/C23H23F2N3O3/c1-3-26-10-12-27(13-11-26)21-20(16-6-4-5-7-19(16)31-2)22(29)28(23(21)30)18-9-8-15(24)14-17(18)25/h4-9,14H,3,10-13H2,1-2H3
InChIKeyAUKQLTDIQYLQMZ-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.90
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110567778) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110567778
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccccc3OC)C(=O)N(c3ccc(F)cc3F)C2=O)CC1
InChIInChI=1S/C23H23F2N3O3/c1-3-26-10-12-27(13-11-26)21-20(16-6-4-5-7-19(16)31-2)22(29)28(23(21)30)18-9-8-15(24)14-17(18)25/h4-9,14H,3,10-13H2,1-2H3
InChIKeyAUKQLTDIQYLQMZ-UHFFFAOYSA-N
XLogP2.90
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566677
1-(2,4-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580494
1-(2-fluorophenyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566805
1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565254
1-(2,4-difluorophenyl)-3-(2,3-dihydroindol-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567788
1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110565149
1-[4-(dimethylamino)phenyl]-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565321
3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110567615
3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110567310
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-bis(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567460
1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567587
3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110565444

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110567778) is 1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccccc3OC)C(=O)N(c3ccc(F)cc3F)C2=O)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is AUKQLTDIQYLQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-3-26-10-12-27(13-11-26)21-20(16-6-4-5-7-19(16)31-2)22(29)28(23(21)30)18-9-8-15(24)14-17(18)25/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 427.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110567778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).