(5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C32H28N2O4 — CID 41100856

About (5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 41100856) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is (5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 41100856
• Molecular Formula: C32H28N2O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.20
• IUPAC Name: (5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc([C@@H]2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2Cc2ccncc2)cc1
• InChI: InChI=1S/C32H28N2O4/c1-21-6-8-25(9-7-21)29-28(31(36)32(37)34(29)19-23-14-16-33-17-15-23)30(35)26-10-12-27(13-11-26)38-20-24-5-3-4-22(2)18-24/h3-18,29,35H,19-20H2,1-2H3/t29-/m1/s1
• InChIKey: YUUPQSBWIQCXGB-GDLZYMKVSA-N
• XLogP: 5.90
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.90
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 (5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 41100856) is (5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc([C@@H]2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2Cc2ccncc2)cc1.

What is the InChIKey of (5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is YUUPQSBWIQCXGB-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H28N2O4/c1-21-6-8-25(9-7-21)29-28(31(36)32(37)34(29)19-23-14-16-33-17-15-23)30(35)26-10-12-27(13-11-26)38-20-24-5-3-4-22(2)18-24/h3-18,29,35H,19-20H2,1-2H3/t29-/m1/s1.

What are the key properties of (5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

(5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 504.59 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41100856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).