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

C29H24N2O3 — CID 108592404

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

(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108592404) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108592404
• Molecular Formula: C29H24N2O3
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.18
• IUPAC Name: (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(C)c(CN2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2cccnc2)c1
• InChI: InChI=1S/C29H24N2O3/c1-18-12-13-19(2)22(15-18)17-31-26(21-9-6-14-30-16-21)25(28(33)29(31)34)27(32)24-11-5-8-20-7-3-4-10-23(20)24/h3-16,26,32H,17H2,1-2H3/b27-25-
• InChIKey: BAIWUEFKXIVDME-RFBIWTDZSA-N
• XLogP: 5.47
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108592404) is (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1ccc(C)c(CN2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2cccnc2)c1.

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

The InChIKey is BAIWUEFKXIVDME-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H24N2O3/c1-18-12-13-19(2)22(15-18)17-31-26(21-9-6-14-30-16-21)25(28(33)29(31)34)27(32)24-11-5-8-20-7-3-4-10-23(20)24/h3-16,26,32H,17H2,1-2H3/b27-25-.

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

(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 448.52 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108592404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).