(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C32H40N2O7 — CID 7829258

About (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 7829258) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 7829258
• Molecular Formula: C32H40N2O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.28
• IUPAC Name: (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
• InChI: InChI=1S/C32H40N2O7/c1-4-5-15-40-26-10-7-22(20-27(26)38-3)29-28(30(35)23-8-9-25-24(19-23)18-21(2)41-25)31(36)32(37)34(29)12-6-11-33-13-16-39-17-14-33/h7-10,19-21,29,35H,4-6,11-18H2,1-3H3/t21-,29+/m1/s1
• InChIKey: JWQFFSHRXUUGEF-PBBNMVCDSA-N
• XLogP: 4.34
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 7829258) is (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC.

What is the InChIKey of (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is JWQFFSHRXUUGEF-PBBNMVCDSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-4-5-15-40-26-10-7-22(20-27(26)38-3)29-28(30(35)23-8-9-25-24(19-23)18-21(2)41-25)31(36)32(37)34(29)12-6-11-33-13-16-39-17-14-33/h7-10,19-21,29,35H,4-6,11-18H2,1-3H3/t21-,29+/m1/s1.

What are the key properties of (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 564.68 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7829258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).