(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione

C29H24N2O4 — CID 108589864

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

(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589864) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108589864
• Molecular Formula: C29H24N2O4
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.17
• IUPAC Name: (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc3ccccc23)C1c1ccccn1
• InChI: InChI=1S/C29H24N2O4/c1-17-15-18(2)28(35-3)21(16-17)26(32)24-25(22-12-6-7-14-30-22)31(29(34)27(24)33)23-13-8-10-19-9-4-5-11-20(19)23/h4-16,25,32H,1-3H3/b26-24+
• InChIKey: NMJRUGLEJPKXQJ-SHHOIMCASA-N
• XLogP: 5.49
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.49
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)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589864) is (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc3ccccc23)C1c1ccccn1.

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

The InChIKey is NMJRUGLEJPKXQJ-SHHOIMCASA-N. The full InChI is InChI=1S/C29H24N2O4/c1-17-15-18(2)28(35-3)21(16-17)26(32)24-25(22-12-6-7-14-30-22)31(29(34)27(24)33)23-13-8-10-19-9-4-5-11-20(19)23/h4-16,25,32H,1-3H3/b26-24+.

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

(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 464.52 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).