(5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C33H30N2O4 — CID 40994954

About (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 40994954) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 40994954
• Molecular Formula: C33H30N2O4
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.22
• IUPAC Name: (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc([C@@H]2C(=C(O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C33H30N2O4/c1-3-23-11-13-26(14-12-23)30-29(32(37)33(38)35(30)20-25-10-7-17-34-19-25)31(36)27-15-16-28(22(2)18-27)39-21-24-8-5-4-6-9-24/h4-19,30,36H,3,20-21H2,1-2H3/t30-/m1/s1
• InChIKey: LJTZMNIPVNBEDK-SSEXGKCCSA-N
• XLogP: 6.15
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	6.15
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)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 40994954) is (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCc1ccc([C@@H]2C(=C(O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1.

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

The InChIKey is LJTZMNIPVNBEDK-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H30N2O4/c1-3-23-11-13-26(14-12-23)30-29(32(37)33(38)35(30)20-25-10-7-17-34-19-25)31(36)27-15-16-28(22(2)18-27)39-21-24-8-5-4-6-9-24/h4-19,30,36H,3,20-21H2,1-2H3/t30-/m1/s1.

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

(5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 518.61 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40994954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).