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

C24H32ClN3O3 — CID 110569852

IUPAC3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCN(CCO)CC2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C24H32ClN3O3/c25-19-10-8-18(9-11-19)21-22(27-14-12-26(13-15-27)16-17-29)24(31)28(23(21)30)20-6-4-2-1-3-5-7-20/h8-11,20,29H,1-7,12-17H2
InChIKeyNVBYIIXZCLZOOI-UHFFFAOYSA-N
MW445.99 g/mol
LogP3.14
Rot. Bonds5

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

3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (PubChem CID 110569852) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
PubChem CID110569852
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Name3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCN(CCO)CC2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C24H32ClN3O3/c25-19-10-8-18(9-11-19)21-22(27-14-12-26(13-15-27)16-17-29)24(31)28(23(21)30)20-6-4-2-1-3-5-7-20/h8-11,20,29H,1-7,12-17H2
InChIKeyNVBYIIXZCLZOOI-UHFFFAOYSA-N
XLogP3.14
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 53.14
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-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569820
3-(4-chlorophenyl)-1-cyclohexyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110569779
3-(4-chlorophenyl)-1-cyclohexyl-4-morpholin-4-ylpyrrole-2,5-dione
CID 110569785
3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571088
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578694
3-(4-chlorophenyl)-1-cyclohexyl-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569781
N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562848
1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110543967
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110571230
1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110543154
1-cyclododecyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559719

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (CID 110569852) is 3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is O=C1C(c2ccc(Cl)cc2)=C(N2CCN(CCO)CC2)C(=O)N1C1CCCCCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is NVBYIIXZCLZOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O3/c25-19-10-8-18(9-11-19)21-22(27-14-12-26(13-15-27)16-17-29)24(31)28(23(21)30)20-6-4-2-1-3-5-7-20/h8-11,20,29H,1-7,12-17H2.
What are the key properties of 3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 445.99 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110569852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).