3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione

C24H26ClN3O3 — CID 110568997

IUPAC3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(c3ccc(Cl)cc3)=C(N3CCN(C)CC3)C2=O)c1
InChIInChI=1S/C24H26ClN3O3/c1-3-15-31-20-6-4-5-19(16-20)28-23(29)21(17-7-9-18(25)10-8-17)22(24(28)30)27-13-11-26(2)12-14-27/h4-10,16H,3,11-15H2,1-2H3
InChIKeyCCZSAMCNKSCDMA-UHFFFAOYSA-N
MW439.94 g/mol
LogP3.66
Rot. Bonds6

About 3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110568997) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110568997
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(c3ccc(Cl)cc3)=C(N3CCN(C)CC3)C2=O)c1
InChIInChI=1S/C24H26ClN3O3/c1-3-15-31-20-6-4-5-19(16-20)28-23(29)21(17-7-9-18(25)10-8-17)22(24(28)30)27-13-11-26(2)12-14-27/h4-10,16H,3,11-15H2,1-2H3
InChIKeyCCZSAMCNKSCDMA-UHFFFAOYSA-N
XLogP3.66
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-4-piperidin-1-yl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110558320
3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548233
3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110546079
3-(4-methylpiperidin-1-yl)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110558321
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110571504
1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576393
1-(3-fluorophenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577233
1-(3-methylphenyl)-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577543
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570782
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570639
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
1-(3-chlorophenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577527

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione (CID 110568997) is 3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione is CCCOc1cccc(N2C(=O)C(c3ccc(Cl)cc3)=C(N3CCN(C)CC3)C2=O)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is CCZSAMCNKSCDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-3-15-31-20-6-4-5-19(16-20)28-23(29)21(17-7-9-18(25)10-8-17)22(24(28)30)27-13-11-26(2)12-14-27/h4-10,16H,3,11-15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 439.94 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110568997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).