(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C36H33NO6 — CID 98324827

About (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 98324827) has the molecular formula C36H33NO6 and a molecular weight of 575.66 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98324827
• Molecular Formula: C36H33NO6
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.23
• IUPAC Name: (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H33NO6/c1-23-19-28-20-27(14-15-29(28)43-23)34(38)32-33(37(36(40)35(32)39)18-17-24-9-5-3-6-10-24)26-13-16-30(31(21-26)41-2)42-22-25-11-7-4-8-12-25/h3-16,20-21,23,33,38H,17-19,22H2,1-2H3/b34-32+/t23-,33-/m0/s1
• InChIKey: QWLSKZDKAPHNSN-ANBMCXBTSA-N
• XLogP: 6.26
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 98324827) is (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1.

What is the InChIKey of (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The InChIKey is QWLSKZDKAPHNSN-ANBMCXBTSA-N. The full InChI is InChI=1S/C36H33NO6/c1-23-19-28-20-27(14-15-29(28)43-23)34(38)32-33(37(36(40)35(32)39)18-17-24-9-5-3-6-10-24)26-13-16-30(31(21-26)41-2)42-22-25-11-7-4-8-12-25/h3-16,20-21,23,33,38H,17-19,22H2,1-2H3/b34-32+/t23-,33-/m0/s1.

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

(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 575.66 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98324827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).