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

C23H23ClFN3O3 — CID 110544835

IUPAC1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(c2ccc(F)cc2)=C(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C23H23ClFN3O3/c1-15-2-5-17(24)14-19(15)28-22(30)20(16-3-6-18(25)7-4-16)21(23(28)31)27-10-8-26(9-11-27)12-13-29/h2-7,14,29H,8-13H2,1H3
InChIKeyPEUFFEPQWVSPME-UHFFFAOYSA-N
MW443.91 g/mol
LogP2.68
Rot. Bonds5

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

1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (PubChem CID 110544835) has the molecular formula C23H23ClFN3O3 and a molecular weight of 443.91 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
PubChem CID110544835
Molecular FormulaC23H23ClFN3O3
Molecular Weight443.91 g/mol
Exact Mass443.14
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(c2ccc(F)cc2)=C(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C23H23ClFN3O3/c1-15-2-5-17(24)14-19(15)28-22(30)20(16-3-6-18(25)7-4-16)21(23(28)31)27-10-8-26(9-11-27)12-13-29/h2-7,14,29H,8-13H2,1H3
InChIKeyPEUFFEPQWVSPME-UHFFFAOYSA-N
XLogP2.68
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 52.68
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-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573785
1-(3-chlorophenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110545241
3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110571230
1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545677
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545678
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557467
3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571088
1-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110570533
1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542826
1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544708
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110582945
1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110543154

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (CID 110544835) is 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is Cc1ccc(Cl)cc1N1C(=O)C(c2ccc(F)cc2)=C(N2CCN(CCO)CC2)C1=O.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is PEUFFEPQWVSPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O3/c1-15-2-5-17(24)14-19(15)28-22(30)20(16-3-6-18(25)7-4-16)21(23(28)31)27-10-8-26(9-11-27)12-13-29/h2-7,14,29H,8-13H2,1H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 443.91 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110544835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).