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

C32H34N2O6 — CID 98376188

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

(4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98376188) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 98376188
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC
• InChI: InChI=1S/C32H34N2O6/c1-4-6-14-39-26-12-9-22(17-27(26)38-5-2)29-28(30(35)23-10-11-25-24(16-23)15-20(3)40-25)31(36)32(37)34(29)19-21-8-7-13-33-18-21/h7-13,16-18,20,29,35H,4-6,14-15,19H2,1-3H3/b30-28+/t20-,29-/m1/s1
• InChIKey: DKEJIBOAHHVEID-VXJPNWOUSA-N
• XLogP: 5.60
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.60
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': 'Aliphatic_long_chain', '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-butoxy-3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98376188) is (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC.

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

The InChIKey is DKEJIBOAHHVEID-VXJPNWOUSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-4-6-14-39-26-12-9-22(17-27(26)38-5-2)29-28(30(35)23-10-11-25-24(16-23)15-20(3)40-25)31(36)32(37)34(29)19-21-8-7-13-33-18-21/h7-13,16-18,20,29,35H,4-6,14-15,19H2,1-3H3/b30-28+/t20-,29-/m1/s1.

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

(4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 542.63 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98376188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).