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

C27H25ClN2O5 — CID 108593933

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

(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593933) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 108593933
• Molecular Formula: C27H25ClN2O5
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.15
• IUPAC Name: (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(Cl)ccc3O)C2c2ccncc2)cc1C(C)C
• InChI: InChI=1S/C27H25ClN2O5/c1-4-35-22-8-5-17(13-19(22)15(2)3)25(32)23-24(16-9-11-29-12-10-16)30(27(34)26(23)33)20-14-18(28)6-7-21(20)31/h5-15,24,31-32H,4H2,1-3H3/b25-23-
• InChIKey: ZLKIIUAOAQGLPI-BZZOAKBMSA-N
• XLogP: 5.59
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
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)-1-(5-chloro-2-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593933) is (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(Cl)ccc3O)C2c2ccncc2)cc1C(C)C.

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

The InChIKey is ZLKIIUAOAQGLPI-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-4-35-22-8-5-17(13-19(22)15(2)3)25(32)23-24(16-9-11-29-12-10-16)30(27(34)26(23)33)20-14-18(28)6-7-21(20)31/h5-15,24,31-32H,4H2,1-3H3/b25-23-.

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

(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 492.96 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).