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

C27H33N2O7+ — CID 4757694

IUPAC5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2cccc(OC)c2OC)c(C)c1
InChIInChI=1S/C27H32N2O7/c1-17-16-18(33-2)8-9-19(17)24(30)22-23(20-6-5-7-21(34-3)26(20)35-4)29(27(32)25(22)31)11-10-28-12-14-36-15-13-28/h5-9,16,22-23H,10-15H2,1-4H3/p+1
InChIKeyHXCRHPHDHBSLHB-UHFFFAOYSA-O
MW497.57 g/mol
LogP0.89
Rot. Bonds9

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

5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 4757694) has the molecular formula C27H33N2O7+ and a molecular weight of 497.57 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID4757694
Molecular FormulaC27H33N2O7+
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Name5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2cccc(OC)c2OC)c(C)c1
InChIInChI=1S/C27H32N2O7/c1-17-16-18(33-2)8-9-19(17)24(30)22-23(20-6-5-7-21(34-3)26(20)35-4)29(27(32)25(22)31)11-10-28-12-14-36-15-13-28/h5-9,16,22-23H,10-15H2,1-4H3/p+1
InChIKeyHXCRHPHDHBSLHB-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-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757666
5-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758438
4-(4-methoxybenzoyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 4757044
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 4758406
3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757504
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-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-(4-methoxy-3-methylbenzoyl)pyrrolidine-2,3-dione
CID 4758228
5-(2,4-dimethoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4751062
5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757692
5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757739
4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4757727

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione (CID 4757694) is 5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2cccc(OC)c2OC)c(C)c1.
What is the InChIKey of 5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is HXCRHPHDHBSLHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N2O7/c1-17-16-18(33-2)8-9-19(17)24(30)22-23(20-6-5-7-21(34-3)26(20)35-4)29(27(32)25(22)31)11-10-28-12-14-36-15-13-28/h5-9,16,22-23H,10-15H2,1-4H3/p+1.
What are the key properties of 5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione?
5-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-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-(2,3-dimethoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4757694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).