3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione

C24H26FN3O3 — CID 110579351

IUPAC3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(F)cc3)C2=O)c(C)c1
InChIInChI=1S/C24H26FN3O3/c1-16-3-8-20(17(2)15-16)21-22(27-11-9-26(10-12-27)13-14-29)24(31)28(23(21)30)19-6-4-18(25)5-7-19/h3-8,15,29H,9-14H2,1-2H3
InChIKeyBRJNWVKYJNYEHA-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.34
Rot. Bonds5

About 3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione

3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (PubChem CID 110579351) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
PubChem CID110579351
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(F)cc3)C2=O)c(C)c1
InChIInChI=1S/C24H26FN3O3/c1-16-3-8-20(17(2)15-16)21-22(27-11-9-26(10-12-27)13-14-29)24(31)28(23(21)30)19-6-4-18(25)5-7-19/h3-8,15,29H,9-14H2,1-2H3
InChIKeyBRJNWVKYJNYEHA-UHFFFAOYSA-N
XLogP2.34
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110580450
1-(3-chloro-4-methylphenyl)-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110580209
3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110580126
3-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
3-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110579408
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578694
3-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578910
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione
CID 110578418
1-(2,4-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580494
3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571088
1-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110580440
1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567587

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (CID 110579351) is 3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(F)cc3)C2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is BRJNWVKYJNYEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-16-3-8-20(17(2)15-16)21-22(27-11-9-26(10-12-27)13-14-29)24(31)28(23(21)30)19-6-4-18(25)5-7-19/h3-8,15,29H,9-14H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 423.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110579351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).