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

C24H26FN3O4 — CID 110544708

IUPAC1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(c2ccc(F)cc2)=C(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C24H26FN3O4/c1-2-32-20-6-4-3-5-19(20)28-23(30)21(17-7-9-18(25)10-8-17)22(24(28)31)27-13-11-26(12-14-27)15-16-29/h3-10,29H,2,11-16H2,1H3
InChIKeyPDJRBTOZHYKKDL-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.12
Rot. Bonds7

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

1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (PubChem CID 110544708) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
PubChem CID110544708
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(c2ccc(F)cc2)=C(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C24H26FN3O4/c1-2-32-20-6-4-3-5-19(20)28-23(30)21(17-7-9-18(25)10-8-17)22(24(28)31)27-13-11-26(12-14-27)15-16-29/h3-10,29H,2,11-16H2,1H3
InChIKeyPDJRBTOZHYKKDL-UHFFFAOYSA-N
XLogP2.12
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110579408
3-(3,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110550527
1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110544700
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544835
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-bis(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567460
1-(3-chlorophenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110545241
3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-propan-2-ylpyrrole-2,5-dione
CID 110544529
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577487
1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544987
1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110546480
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573785
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560543

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (CID 110544708) is 1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is CCOc1ccccc1N1C(=O)C(c2ccc(F)cc2)=C(N2CCN(CCO)CC2)C1=O.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is PDJRBTOZHYKKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-2-32-20-6-4-3-5-19(20)28-23(30)21(17-7-9-18(25)10-8-17)22(24(28)31)27-13-11-26(12-14-27)15-16-29/h3-10,29H,2,11-16H2,1H3.
What are the key properties of 1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 439.49 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110544708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).