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

C25H29N3O4 — CID 110565254

IUPAC1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(c3ccccc3OC)=C(N3CCN(CC)CC3)C2=O)c1
InChIInChI=1S/C25H29N3O4/c1-4-26-13-15-27(16-14-26)23-22(20-11-6-7-12-21(20)31-3)24(29)28(25(23)30)18-9-8-10-19(17-18)32-5-2/h6-12,17H,4-5,13-16H2,1-3H3
InChIKeyCYHOCNSDWSJZPS-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.02
Rot. Bonds7

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

1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110565254) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110565254
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(c3ccccc3OC)=C(N3CCN(CC)CC3)C2=O)c1
InChIInChI=1S/C25H29N3O4/c1-4-26-13-15-27(16-14-26)23-22(20-11-6-7-12-21(20)31-3)24(29)28(25(23)30)18-9-8-10-19(17-18)32-5-2/h6-12,17H,4-5,13-16H2,1-3H3
InChIKeyCYHOCNSDWSJZPS-UHFFFAOYSA-N
XLogP3.02
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-1-(3-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110565180
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-yloxyphenyl)pyrrole-2,5-dione
CID 110567310
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
1-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566974
3-(2-methoxyphenyl)-1-(3-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110565222
1-(2,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567778
3-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110563810
1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110561733
1-(3-ethoxyphenyl)-3-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110558487
3-chloro-1-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583791

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110565254) is 1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCOc1cccc(N2C(=O)C(c3ccccc3OC)=C(N3CCN(CC)CC3)C2=O)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is CYHOCNSDWSJZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-4-26-13-15-27(16-14-26)23-22(20-11-6-7-12-21(20)31-3)24(29)28(25(23)30)18-9-8-10-19(17-18)32-5-2/h6-12,17H,4-5,13-16H2,1-3H3.
What are the key properties of 1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 435.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110565254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).