1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C23H23F2N3O3 — CID 110548089

IUPAC1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc(F)cc3F)C2=O)cc1
InChIInChI=1S/C23H23F2N3O3/c1-3-31-17-7-4-15(5-8-17)20-21(27-12-10-26(2)11-13-27)23(30)28(22(20)29)19-9-6-16(24)14-18(19)25/h4-9,14H,3,10-13H2,1-2H3
InChIKeySTGXDWXZXYCCDV-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.90
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110548089) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110548089
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc(F)cc3F)C2=O)cc1
InChIInChI=1S/C23H23F2N3O3/c1-3-31-17-7-4-15(5-8-17)20-21(27-12-10-26(2)11-13-27)23(30)28(22(20)29)19-9-6-16(24)14-18(19)25/h4-9,14H,3,10-13H2,1-2H3
InChIKeySTGXDWXZXYCCDV-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

1-(2,5-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548112
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110548085
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545678
1-(2,4-difluorophenyl)-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587537
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588456
1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577658
1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544987
1-(2,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555456
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110545402
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545763
1-(2,5-difluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548110
1-(4-chloro-2-methylphenyl)-3-(4-ethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110547897

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110548089) is 1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc(F)cc3F)C2=O)cc1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is STGXDWXZXYCCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-3-31-17-7-4-15(5-8-17)20-21(27-12-10-26(2)11-13-27)23(30)28(22(20)29)19-9-6-16(24)14-18(19)25/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)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-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110548089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).