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

C27H33N2O7+ — CID 4758438

IUPAC5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CC[NH+]2CCOCC2)c(OC)c1
InChIInChI=1S/C27H32N2O7/c1-17-15-18(5-8-21(17)34-3)25(30)23-24(20-7-6-19(33-2)16-22(20)35-4)29(27(32)26(23)31)10-9-28-11-13-36-14-12-28/h5-8,15-16,23-24H,9-14H2,1-4H3/p+1
InChIKeyPYLMUFJEKSKBLK-UHFFFAOYSA-O
MW497.57 g/mol
LogP0.89
Rot. Bonds9

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

5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 4758438) has the molecular formula C27H33N2O7+ and a molecular weight of 497.57 g/mol. Its IUPAC name is 5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID4758438
Molecular FormulaC27H33N2O7+
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Name5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CC[NH+]2CCOCC2)c(OC)c1
InChIInChI=1S/C27H32N2O7/c1-17-15-18(5-8-21(17)34-3)25(30)23-24(20-7-6-19(33-2)16-22(20)35-4)29(27(32)26(23)31)10-9-28-11-13-36-14-12-28/h5-8,15-16,23-24H,9-14H2,1-4H3/p+1
InChIKeyPYLMUFJEKSKBLK-UHFFFAOYSA-O
XLogP0.89
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758406
5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4757694
4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757666
5-(2,4-dimethoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4751062
4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 4757044
5-(2-fluorophenyl)-4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757038
5-(4-hydroxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4758387
4-(4-methoxy-3-methylbenzoyl)-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4758399
5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-(4-methoxy-3-methylbenzoyl)pyrrolidine-2,3-dione
CID 4758228
4-(4-chlorobenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 4228512
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 5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione (CID 4758438) is 5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(C2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CC[NH+]2CCOCC2)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is PYLMUFJEKSKBLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N2O7/c1-17-15-18(5-8-21(17)34-3)25(30)23-24(20-7-6-19(33-2)16-22(20)35-4)29(27(32)26(23)31)10-9-28-11-13-36-14-12-28/h5-8,15-16,23-24H,9-14H2,1-4H3/p+1.
What are the key properties of 5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 497.57 g/mol, XLogP of 0.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4758438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).