(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C32H36N2O4 — CID 98286931

About (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98286931) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 98286931
• Molecular Formula: C32H36N2O4
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.27
• IUPAC Name: (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H36N2O4/c1-20(2)19-38-25-13-14-26(21(3)16-25)29(35)27-28(23-9-11-24(12-10-23)32(4,5)6)34(31(37)30(27)36)18-22-8-7-15-33-17-22/h7-17,20,28,35H,18-19H2,1-6H3/b29-27+/t28-/m1/s1
• InChIKey: HNPJSUSXEXTXKE-DFXXOVSGSA-N
• XLogP: 6.34
• 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	512.65
LogP ≤ 5	6.34
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 (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98286931) is (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is HNPJSUSXEXTXKE-DFXXOVSGSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-20(2)19-38-25-13-14-26(21(3)16-25)29(35)27-28(23-9-11-24(12-10-23)32(4,5)6)34(31(37)30(27)36)18-22-8-7-15-33-17-22/h7-17,20,28,35H,18-19H2,1-6H3/b29-27+/t28-/m1/s1.

What are the key properties of (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 512.65 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98286931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).