1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

C21H28N2O3 — CID 110556756

IUPAC1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(OC)cc2)=C(N2CCCC2)C1=O
InChIInChI=1S/C21H28N2O3/c1-3-4-5-6-15-23-20(24)18(16-9-11-17(26-2)12-10-16)19(21(23)25)22-13-7-8-14-22/h9-12H,3-8,13-15H2,1-2H3
InChIKeyBVMNELHGOVWODQ-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.45
Rot. Bonds8

About 1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (PubChem CID 110556756) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
PubChem CID110556756
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(OC)cc2)=C(N2CCCC2)C1=O
InChIInChI=1S/C21H28N2O3/c1-3-4-5-6-15-23-20(24)18(16-9-11-17(26-2)12-10-16)19(21(23)25)22-13-7-8-14-22/h9-12H,3-8,13-15H2,1-2H3
InChIKeyBVMNELHGOVWODQ-UHFFFAOYSA-N
XLogP3.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-4-morpholin-4-yl-1-octylpyrrole-2,5-dione
CID 110556960
3-(4-methoxyphenyl)-4-piperidin-1-yl-1-propylpyrrole-2,5-dione
CID 110556267
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
1-decyl-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110544258
1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556763
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019
1-butyl-3-(4-methoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110556246
3-(4-ethoxyphenyl)-1-(3-methoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546843
1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576381
3-(2-methoxyphenyl)-1-octyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566520
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110570148

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (CID 110556756) is 1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(OC)cc2)=C(N2CCCC2)C1=O.
What is the InChIKey of 1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The InChIKey is BVMNELHGOVWODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-4-5-6-15-23-20(24)18(16-9-11-17(26-2)12-10-16)19(21(23)25)22-13-7-8-14-22/h9-12H,3-8,13-15H2,1-2H3.
What are the key properties of 1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione has a molecular weight of 356.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110556756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).