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

C25H28ClN3O3 — CID 110578138

IUPAC1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(Cc3ccccc3Cl)C2=O)c(C)c1
InChIInChI=1S/C25H28ClN3O3/c1-17-7-8-20(18(2)15-17)22-23(28-11-9-27(10-12-28)13-14-30)25(32)29(24(22)31)16-19-5-3-4-6-21(19)26/h3-8,15,30H,9-14,16H2,1-2H3
InChIKeyUPJQONZQFRUJOE-UHFFFAOYSA-N
MW453.97 g/mol
LogP2.85
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (PubChem CID 110578138) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
PubChem CID110578138
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(Cc3ccccc3Cl)C2=O)c(C)c1
InChIInChI=1S/C25H28ClN3O3/c1-17-7-8-20(18(2)15-17)22-23(28-11-9-27(10-12-28)13-14-30)25(32)29(24(22)31)16-19-5-3-4-6-21(19)26/h3-8,15,30H,9-14,16H2,1-2H3
InChIKeyUPJQONZQFRUJOE-UHFFFAOYSA-N
XLogP2.85
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 52.85
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

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-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110578882
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione
CID 110578418
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-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110578908
1-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578146
3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578881
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-morpholin-4-ylpyrrole-2,5-dione
CID 110578906
3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110579351
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110548492
3-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110579408

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (CID 110578138) is 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(Cc3ccccc3Cl)C2=O)c(C)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is UPJQONZQFRUJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-17-7-8-20(18(2)15-17)22-23(28-11-9-27(10-12-28)13-14-30)25(32)29(24(22)31)16-19-5-3-4-6-21(19)26/h3-8,15,30H,9-14,16H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 453.97 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110578138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).