(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

C29H30N2O5 — CID 108592194

About (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108592194) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108592194
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(OC)c3)C2c2cccnc2)cc1C(C)C
• InChI: InChI=1S/C29H30N2O5/c1-5-36-24-12-11-20(15-23(24)18(2)3)27(32)25-26(21-9-7-13-30-16-21)31(29(34)28(25)33)17-19-8-6-10-22(14-19)35-4/h6-16,18,26,32H,5,17H2,1-4H3/b27-25-
• InChIKey: IHUDHBAPCMSFOL-RFBIWTDZSA-N
• XLogP: 5.23
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108592194) is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(OC)c3)C2c2cccnc2)cc1C(C)C.

What is the InChIKey of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is IHUDHBAPCMSFOL-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-5-36-24-12-11-20(15-23(24)18(2)3)27(32)25-26(21-9-7-13-30-16-21)31(29(34)28(25)33)17-19-8-6-10-22(14-19)35-4/h6-16,18,26,32H,5,17H2,1-4H3/b27-25-.

What are the key properties of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 486.57 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108592194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).