3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid

C22H21NO6 — CID 4099421

IUPAC3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESCOc1ccc(C2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCC(=O)O)cc1
InChIInChI=1S/C22H21NO6/c1-13-3-5-15(6-4-13)20(26)18-19(14-7-9-16(29-2)10-8-14)23(12-11-17(24)25)22(28)21(18)27/h3-10,18-19H,11-12H2,1-2H3,(H,24,25)
InChIKeyPSVWKBUBJNLLKU-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.43
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid

3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid (PubChem CID 4099421) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
PubChem CID4099421
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESCOc1ccc(C2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCC(=O)O)cc1
InChIInChI=1S/C22H21NO6/c1-13-3-5-15(6-4-13)20(26)18-19(14-7-9-16(29-2)10-8-14)23(12-11-17(24)25)22(28)21(18)27/h3-10,18-19H,11-12H2,1-2H3,(H,24,25)
InChIKeyPSVWKBUBJNLLKU-UHFFFAOYSA-N
XLogP2.43
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.43
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

3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 4099420
5-(4-methoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4756578
1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 4754207
dimethyl-[3-[3-(4-methylbenzoyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
CID 4756387
1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4115572
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4757075
3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4756985
1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5212401
5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione
CID 4757121
4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 44508398
5-(2,4-dimethoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4751062
1-[2-(diethylamino)ethyl]-4-(4-methoxy-2-methylbenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4757790

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid (CID 4099421) is 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid is COc1ccc(C2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The InChIKey is PSVWKBUBJNLLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-13-3-5-15(6-4-13)20(26)18-19(14-7-9-16(29-2)10-8-14)23(12-11-17(24)25)22(28)21(18)27/h3-10,18-19H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid has a molecular weight of 395.41 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 4099421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).