(4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C35H32N2O6 — CID 98381774

About (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98381774) has the molecular formula C35H32N2O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 98381774
• Molecular Formula: C35H32N2O6
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.23
• IUPAC Name: (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H32N2O6/c1-3-41-30-19-25(9-12-29(30)42-21-24-7-5-4-6-8-24)32-31(33(38)26-10-11-28-27(18-26)17-22(2)43-28)34(39)35(40)37(32)20-23-13-15-36-16-14-23/h4-16,18-19,22,32,38H,3,17,20-21H2,1-2H3/b33-31+/t22-,32-/m1/s1
• InChIKey: XKISSRLHRYJTHY-RDGASKBCSA-N
• XLogP: 6.00
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 98381774) is (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)ccc1OCc1ccccc1.

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

The InChIKey is XKISSRLHRYJTHY-RDGASKBCSA-N. The full InChI is InChI=1S/C35H32N2O6/c1-3-41-30-19-25(9-12-29(30)42-21-24-7-5-4-6-8-24)32-31(33(38)26-10-11-28-27(18-26)17-22(2)43-28)34(39)35(40)37(32)20-23-13-15-36-16-14-23/h4-16,18-19,22,32,38H,3,17,20-21H2,1-2H3/b33-31+/t22-,32-/m1/s1.

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

(4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 576.65 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98381774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).