5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione

C23H23ClFN2O4+ — CID 4756541

IUPAC5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccc(Cl)cc2)C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H22ClFN2O4/c24-17-5-1-15(2-6-17)20-19(21(28)16-3-7-18(25)8-4-16)22(29)23(30)27(20)10-9-26-11-13-31-14-12-26/h1-8,19-20H,9-14H2/p+1
InChIKeyZOOXITFJBUCBME-UHFFFAOYSA-O
MW445.90 g/mol
LogP1.35
Rot. Bonds6

About 5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione

5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 4756541) has the molecular formula C23H23ClFN2O4+ and a molecular weight of 445.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID4756541
Molecular FormulaC23H23ClFN2O4+
Molecular Weight445.90 g/mol
Exact Mass445.13
IUPAC Name5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccc(Cl)cc2)C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H22ClFN2O4/c24-17-5-1-15(2-6-17)20-19(21(28)16-3-7-18(25)8-4-16)22(29)23(30)27(20)10-9-26-11-13-31-14-12-26/h1-8,19-20H,9-14H2/p+1
InChIKeyZOOXITFJBUCBME-UHFFFAOYSA-O
XLogP1.35
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(4-chlorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 4228512
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758406
4-(4-chlorobenzoyl)-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756221
5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione
CID 4757121
4-(2,5-dimethylbenzoyl)-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4120453
4-(4-fluorobenzoyl)-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 4756863
4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758476
5-(2-fluorophenyl)-4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757038
5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757692
(E)-(4-bromophenyl)-[2-(4-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6269925
5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758438
5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756263

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione (CID 4756541) is 5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccc(Cl)cc2)C1C(=O)c1ccc(F)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is ZOOXITFJBUCBME-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22ClFN2O4/c24-17-5-1-15(2-6-17)20-19(21(28)16-3-7-18(25)8-4-16)22(29)23(30)27(20)10-9-26-11-13-31-14-12-26/h1-8,19-20H,9-14H2/p+1.
What are the key properties of 5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 445.90 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4756541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).