3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione

C23H24ClN3O3 — CID 110583791

IUPAC3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(c2ccc(N3C(=O)C(Cl)=C(c4ccccc4OC)C3=O)cc2)CC1
InChIInChI=1S/C23H24ClN3O3/c1-3-25-12-14-26(15-13-25)16-8-10-17(11-9-16)27-22(28)20(21(24)23(27)29)18-6-4-5-7-19(18)30-2/h4-11H,3,12-15H2,1-2H3
InChIKeyCEXZDEJXLIYXEY-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.36
Rot. Bonds5

About 3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione

3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110583791) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110583791
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(c2ccc(N3C(=O)C(Cl)=C(c4ccccc4OC)C3=O)cc2)CC1
InChIInChI=1S/C23H24ClN3O3/c1-3-25-12-14-26(15-13-25)16-8-10-17(11-9-16)27-22(28)20(21(24)23(27)29)18-6-4-5-7-19(18)30-2/h4-11H,3,12-15H2,1-2H3
InChIKeyCEXZDEJXLIYXEY-UHFFFAOYSA-N
XLogP3.36
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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
3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110567615
3-chloro-4-(2-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110583869
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-yloxyphenyl)pyrrole-2,5-dione
CID 110567310
1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565254
3-chloro-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583846
1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567778
3-chloro-4-(2-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110583854
3-chloro-4-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110583839
1-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566974
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110564903

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110583791) is 3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCN1CCN(c2ccc(N3C(=O)C(Cl)=C(c4ccccc4OC)C3=O)cc2)CC1.
What is the InChIKey of 3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is CEXZDEJXLIYXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-3-25-12-14-26(15-13-25)16-8-10-17(11-9-16)27-22(28)20(21(24)23(27)29)18-6-4-5-7-19(18)30-2/h4-11H,3,12-15H2,1-2H3.
What are the key properties of 3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 425.92 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110583791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).