(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C30H32N2O4 — CID 108592383

About (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108592383) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108592383
• Molecular Formula: C30H32N2O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24
• IUPAC Name: (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2cccnc2)cc1C(C)C
• InChI: InChI=1S/C30H32N2O4/c1-17(2)23-14-24(20(5)13-25(23)36-6)28(33)26-27(21-8-7-11-31-15-21)32(30(35)29(26)34)16-22-12-18(3)9-10-19(22)4/h7-15,17,27,33H,16H2,1-6H3/b28-26+
• InChIKey: MTUONZYZLODRAS-BYCLXTJYSA-N
• XLogP: 5.76
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108592383) is (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2cccnc2)cc1C(C)C.

What is the InChIKey of (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is MTUONZYZLODRAS-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-17(2)23-14-24(20(5)13-25(23)36-6)28(33)26-27(21-8-7-11-31-15-21)32(30(35)29(26)34)16-22-12-18(3)9-10-19(22)4/h7-15,17,27,33H,16H2,1-6H3/b28-26+.

What are the key properties of (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 484.60 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108592383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).