3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione

C21H24Cl2N2O4 — CID 110567950

IUPAC3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2Cl)=C(N2CCCC(CO)C2)C(=O)N1CC1CCCO1
InChIInChI=1S/C21H24Cl2N2O4/c22-14-5-6-16(17(23)9-14)18-19(24-7-1-3-13(10-24)12-26)21(28)25(20(18)27)11-15-4-2-8-29-15/h5-6,9,13,15,26H,1-4,7-8,10-12H2
InChIKeyFVDXEKHCSNLHMO-UHFFFAOYSA-N
MW439.34 g/mol
LogP2.96
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione

3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110567950) has the molecular formula C21H24Cl2N2O4 and a molecular weight of 439.34 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110567950
Molecular FormulaC21H24Cl2N2O4
Molecular Weight439.34 g/mol
Exact Mass438.11
IUPAC Name3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2Cl)=C(N2CCCC(CO)C2)C(=O)N1CC1CCCO1
InChIInChI=1S/C21H24Cl2N2O4/c22-14-5-6-16(17(23)9-14)18-19(24-7-1-3-13(10-24)12-26)21(28)25(20(18)27)11-15-4-2-8-29-15/h5-6,9,13,15,26H,1-4,7-8,10-12H2
InChIKeyFVDXEKHCSNLHMO-UHFFFAOYSA-N
XLogP2.96
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.96
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-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 110567937
3-(2,4-dichlorophenyl)-1-ethyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110568175
1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110578468
3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110569380
1-(2,5-dichlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110562173
1-(4-chloro-2-methylphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567542
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110578064
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572452
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559438
3-(2,4-dichlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-prop-2-enylpyrrole-2,5-dione
CID 110568508
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione
CID 110548873
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione (CID 110567950) is 3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione is O=C1C(c2ccc(Cl)cc2Cl)=C(N2CCCC(CO)C2)C(=O)N1CC1CCCO1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is FVDXEKHCSNLHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O4/c22-14-5-6-16(17(23)9-14)18-19(24-7-1-3-13(10-24)12-26)21(28)25(20(18)27)11-15-4-2-8-29-15/h5-6,9,13,15,26H,1-4,7-8,10-12H2.
What are the key properties of 3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 439.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110567950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).