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

C22H20NO6- — CID 4099420

IUPAC3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate
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)/p-1
InChIKeyPSVWKBUBJNLLKU-UHFFFAOYSA-M
MW394.40 g/mol
LogP1.10
Rot. Bonds7

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

3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate (PubChem CID 4099420) has the molecular formula C22H20NO6- and a molecular weight of 394.40 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate
PubChem CID4099420
Molecular FormulaC22H20NO6-
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate
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)/p-1
InChIKeyPSVWKBUBJNLLKU-UHFFFAOYSA-M
XLogP1.10
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.10
H-Bond Donors ≤ 50
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

3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 4099421
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
1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5212401
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
3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4756985
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4757075
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
4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 91070369
5-(2,4-dimethoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4751062

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate?
The IUPAC name of 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate (CID 4099420) is 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate 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]propanoate?
The InChIKey is PSVWKBUBJNLLKU-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate?
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate has a molecular weight of 394.40 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 4099420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).