4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione

C26H26N2O4 — CID 91808255

IUPAC4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1
InChIInChI=1S/C26H26N2O4/c1-26(2,3)24(30)21-22(19-7-5-6-8-20(19)32-4)28(25(31)23(21)29)18-11-9-16(10-12-18)17-13-14-27-15-17/h5-15,21-22,27H,1-4H3
InChIKeyLLSQMHHWFSTKIE-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.58
Rot. Bonds5

About 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione

4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808255) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808255
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1
InChIInChI=1S/C26H26N2O4/c1-26(2,3)24(30)21-22(19-7-5-6-8-20(19)32-4)28(25(31)23(21)29)18-11-9-16(10-12-18)17-13-14-27-15-17/h5-15,21-22,27H,1-4H3
InChIKeyLLSQMHHWFSTKIE-UHFFFAOYSA-N
XLogP4.58
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 91808255) is 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione is COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is LLSQMHHWFSTKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-26(2,3)24(30)21-22(19-7-5-6-8-20(19)32-4)28(25(31)23(21)29)18-11-9-16(10-12-18)17-13-14-27-15-17/h5-15,21-22,27H,1-4H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 430.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).