4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione

C27H33N2O6+ — CID 4757666

IUPAC4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccccc2OC)c(C)c1
InChIInChI=1S/C27H32N2O6/c1-18-17-19(33-2)9-10-20(18)25(30)23-24(21-7-4-5-8-22(21)34-3)29(27(32)26(23)31)12-6-11-28-13-15-35-16-14-28/h4-5,7-10,17,23-24H,6,11-16H2,1-3H3/p+1
InChIKeyOXEBHSBFNUIOPA-UHFFFAOYSA-O
MW481.57 g/mol
LogP1.27
Rot. Bonds9

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

4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4757666) has the molecular formula C27H33N2O6+ and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID4757666
Molecular FormulaC27H33N2O6+
Molecular Weight481.57 g/mol
Exact Mass481.23
IUPAC Name4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccccc2OC)c(C)c1
InChIInChI=1S/C27H32N2O6/c1-18-17-19(33-2)9-10-20(18)25(30)23-24(21-7-4-5-8-22(21)34-3)29(27(32)26(23)31)12-6-11-28-13-15-35-16-14-28/h4-5,7-10,17,23-24H,6,11-16H2,1-3H3/p+1
InChIKeyOXEBHSBFNUIOPA-UHFFFAOYSA-O
XLogP1.27
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4757694
3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757504
5-(2-fluorophenyl)-4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757038
4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 4757044
5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758438
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758406
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
CID 6969602
4-(2,5-dimethylbenzoyl)-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4120453
5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757692
5-(2,4-dimethoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4751062
4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758476
5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757739

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione (CID 4757666) is 4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccccc2OC)c(C)c1.
What is the InChIKey of 4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is OXEBHSBFNUIOPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N2O6/c1-18-17-19(33-2)9-10-20(18)25(30)23-24(21-7-4-5-8-22(21)34-3)29(27(32)26(23)31)12-6-11-28-13-15-35-16-14-28/h4-5,7-10,17,23-24H,6,11-16H2,1-3H3/p+1.
What are the key properties of 4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 481.57 g/mol, XLogP of 1.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4757666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).