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

C28H30N2O5 — CID 91808299

IUPAC4-(2,2-dimethylpropanoyl)-5-[2-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1
InChIInChI=1S/C28H30N2O5/c1-28(2,3)26(32)23-24(21-7-5-6-8-22(21)35-16-15-34-4)30(27(33)25(23)31)20-11-9-18(10-12-20)19-13-14-29-17-19/h5-14,17,23-24,29H,15-16H2,1-4H3
InChIKeyVTCGDJQFSWDBMP-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.60
Rot. Bonds8

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

4-(2,2-dimethylpropanoyl)-5-[2-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808299) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-5-[2-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-5-[2-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808299
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name4-(2,2-dimethylpropanoyl)-5-[2-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1
InChIInChI=1S/C28H30N2O5/c1-28(2,3)26(32)23-24(21-7-5-6-8-22(21)35-16-15-34-4)30(27(33)25(23)31)20-11-9-18(10-12-20)19-13-14-29-17-19/h5-14,17,23-24,29H,15-16H2,1-4H3
InChIKeyVTCGDJQFSWDBMP-UHFFFAOYSA-N
XLogP4.60
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-5-[2-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 91808299) is 4-(2,2-dimethylpropanoyl)-5-[2-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-5-[2-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-5-[2-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione is COCCOc1ccccc1C1C(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-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is VTCGDJQFSWDBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-28(2,3)26(32)23-24(21-7-5-6-8-22(21)35-16-15-34-4)30(27(33)25(23)31)20-11-9-18(10-12-20)19-13-14-29-17-19/h5-14,17,23-24,29H,15-16H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-5-[2-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-5-[2-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 474.56 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-5-[2-(2-methoxyethoxy)phenyl]-1-[4-(1H-pyrrol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).