1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

C21H27ClN2O3 — CID 110570148

IUPAC1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N2CCCC2)C1=O
InChIInChI=1S/C21H27ClN2O3/c1-2-3-14-27-15-6-13-24-20(25)18(16-7-9-17(22)10-8-16)19(21(24)26)23-11-4-5-12-23/h7-10H,2-6,11-15H2,1H3
InChIKeyPCQCNDJVGAVKIU-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.72
Rot. Bonds9

About 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (PubChem CID 110570148) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
PubChem CID110570148
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N2CCCC2)C1=O
InChIInChI=1S/C21H27ClN2O3/c1-2-3-14-27-15-6-13-24-20(25)18(16-7-9-17(22)10-8-16)19(21(24)26)23-11-4-5-12-23/h7-10H,2-6,11-15H2,1H3
InChIKeyPCQCNDJVGAVKIU-UHFFFAOYSA-N
XLogP3.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.72
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

1-(3-butoxypropyl)-3-phenyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110560078
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547106
1-(3-ethoxypropyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577134
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110547102
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110581868
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756
1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577120
3-(4-ethoxyphenyl)-1-(3-methoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546843
1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575607
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110576662
1-decyl-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110544258

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (CID 110570148) is 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is CCCCOCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N2CCCC2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The InChIKey is PCQCNDJVGAVKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-2-3-14-27-15-6-13-24-20(25)18(16-7-9-17(22)10-8-16)19(21(24)26)23-11-4-5-12-23/h7-10H,2-6,11-15H2,1H3.
What are the key properties of 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione has a molecular weight of 390.91 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110570148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).