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

C30H32N2O4 — CID 108594432

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

(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108594432) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 108594432
• Molecular Formula: C30H32N2O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24
• IUPAC Name: (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(C)c(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C2c2ccncc2)c1
• InChI: InChI=1S/C30H32N2O4/c1-18(2)17-36-25-9-8-23(15-21(25)5)28(33)26-27(22-10-12-31-13-11-22)32(30(35)29(26)34)16-24-14-19(3)6-7-20(24)4/h6-15,18,27,33H,16-17H2,1-5H3/b28-26-
• InChIKey: BGONUBWJOTWJSX-SGEDCAFJSA-N
• XLogP: 5.66
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.66
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 (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108594432) is (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1ccc(C)c(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C2c2ccncc2)c1.

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

The InChIKey is BGONUBWJOTWJSX-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-18(2)17-36-25-9-8-23(15-21(25)5)28(33)26-27(22-10-12-31-13-11-22)32(30(35)29(26)34)16-24-14-19(3)6-7-20(24)4/h6-15,18,27,33H,16-17H2,1-5H3/b28-26-.

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

(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 484.60 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108594432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).