(4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C29H36N2O6 — CID 98378238

About (4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98378238) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is (4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98378238
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: (4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC
• InChI: InChI=1S/C29H36N2O6/c1-6-35-23-12-9-19(17-24(23)36-7-2)26-25(28(33)29(34)31(26)14-8-13-30(4)5)27(32)20-10-11-22-21(16-20)15-18(3)37-22/h9-12,16-18,26,32H,6-8,13-15H2,1-5H3/b27-25+/t18-,26-/m1/s1
• InChIKey: NIOCYTFQRRLKCG-PLWHFILJSA-N
• XLogP: 4.18
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.18
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-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98378238) is (4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC.

What is the InChIKey of (4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is NIOCYTFQRRLKCG-PLWHFILJSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-6-35-23-12-9-19(17-24(23)36-7-2)26-25(28(33)29(34)31(26)14-8-13-30(4)5)27(32)20-10-11-22-21(16-20)15-18(3)37-22/h9-12,16-18,26,32H,6-8,13-15H2,1-5H3/b27-25+/t18-,26-/m1/s1.

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

(4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 508.62 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98378238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).