5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione

C25H28FN2O5+ — CID 4758406

IUPAC5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(F)cc2)cc1C
InChIInChI=1S/C25H27FN2O5/c1-16-15-18(5-8-20(16)32-2)23(29)21-22(17-3-6-19(26)7-4-17)28(25(31)24(21)30)10-9-27-11-13-33-14-12-27/h3-8,15,21-22H,9-14H2,1-2H3/p+1
InChIKeyCLLNHXJLOMPRPO-UHFFFAOYSA-O
MW455.51 g/mol
LogP1.01
Rot. Bonds7

About 5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione

5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 4758406) has the molecular formula C25H28FN2O5+ and a molecular weight of 455.51 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID4758406
Molecular FormulaC25H28FN2O5+
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Name5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(F)cc2)cc1C
InChIInChI=1S/C25H27FN2O5/c1-16-15-18(5-8-20(16)32-2)23(29)21-22(17-3-6-19(26)7-4-17)28(25(31)24(21)30)10-9-27-11-13-33-14-12-27/h3-8,15,21-22H,9-14H2,1-2H3/p+1
InChIKeyCLLNHXJLOMPRPO-UHFFFAOYSA-O
XLogP1.01
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.01
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

4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758476
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)-4-(4-fluorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4756541
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
5-(4-hydroxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4758387
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4758574
4-(4-methoxy-3-methylbenzoyl)-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758399
5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4757694
5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757692
4-(4-chlorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 4228512
4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757666

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione (CID 4758406) is 5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(F)cc2)cc1C.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is CLLNHXJLOMPRPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27FN2O5/c1-16-15-18(5-8-20(16)32-2)23(29)21-22(17-3-6-19(26)7-4-17)28(25(31)24(21)30)10-9-27-11-13-33-14-12-27/h3-8,15,21-22H,9-14H2,1-2H3/p+1.
What are the key properties of 5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 455.51 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4758406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).