(4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C28H26N2O3 — CID 108625652

About (4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108625652) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is (4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108625652
• Molecular Formula: C28H26N2O3
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.19
• IUPAC Name: (4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccccn2)cc1
• InChI: InChI=1S/C28H26N2O3/c1-2-18-10-14-22(15-11-18)30-25(23-9-5-6-16-29-23)24(27(32)28(30)33)26(31)21-13-12-19-7-3-4-8-20(19)17-21/h5-6,9-17,25,31H,2-4,7-8H2,1H3/b26-24-
• InChIKey: JRLOYYYIOCHONR-LCUIJRPUSA-N
• XLogP: 5.15
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.15
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-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108625652) is (4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccccn2)cc1.

What is the InChIKey of (4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is JRLOYYYIOCHONR-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-2-18-10-14-22(15-11-18)30-25(23-9-5-6-16-29-23)24(27(32)28(30)33)26(31)21-13-12-19-7-3-4-8-20(19)17-21/h5-6,9-17,25,31H,2-4,7-8H2,1H3/b26-24-.

What are the key properties of (4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 438.53 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108625652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).