4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione

C22H24ClN2O5+ — CID 4756221

IUPAC4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2ccco2)C1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O5/c23-16-6-4-15(5-7-16)20(26)18-19(17-3-1-12-30-17)25(22(28)21(18)27)9-2-8-24-10-13-29-14-11-24/h1,3-7,12,18-19H,2,8-11,13-14H2/p+1
InChIKeyFOXKWADRLAWFIJ-UHFFFAOYSA-O
MW431.90 g/mol
LogP1.19
Rot. Bonds7

About 4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione

4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4756221) has the molecular formula C22H24ClN2O5+ and a molecular weight of 431.90 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID4756221
Molecular FormulaC22H24ClN2O5+
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2ccco2)C1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O5/c23-16-6-4-15(5-7-16)20(26)18-19(17-3-1-12-30-17)25(22(28)21(18)27)9-2-8-24-10-13-29-14-11-24/h1,3-7,12,18-19H,2,8-11,13-14H2/p+1
InChIKeyFOXKWADRLAWFIJ-UHFFFAOYSA-O
XLogP1.19
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4756541
4-(furan-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione
CID 4756309
5-(2-fluorophenyl)-4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757038
4-(4-chlorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 4228512
4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 4757044
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 6971418
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756185
[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4033075
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988667
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988668
4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757666
4-(2,5-dimethylbenzoyl)-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4120453

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione (CID 4756221) is 4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2ccco2)C1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is FOXKWADRLAWFIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClN2O5/c23-16-6-4-15(5-7-16)20(26)18-19(17-3-1-12-30-17)25(22(28)21(18)27)9-2-8-24-10-13-29-14-11-24/h1,3-7,12,18-19H,2,8-11,13-14H2/p+1.
What are the key properties of 4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 431.90 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4756221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).