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

C29H36N2O5 — CID 98386973

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

(4E,5R)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98386973) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is (4E,5R)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98386973
• Molecular Formula: C29H36N2O5
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.26
• IUPAC Name: (4E,5R)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-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(CC)CC)cc1
• InChI: InChI=1S/C29H36N2O5/c1-5-30(6-2)15-8-16-31-26(20-9-12-23(13-10-20)35-7-3)25(28(33)29(31)34)27(32)21-11-14-24-22(18-21)17-19(4)36-24/h9-14,18-19,26,32H,5-8,15-17H2,1-4H3/b27-25+/t19-,26-/m1/s1
• InChIKey: ADJSVBAHHVTZSD-HUPAGYGUSA-N
• XLogP: 4.56
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	4.56
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,5R)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98386973) is (4E,5R)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-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)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-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(CC)CC)cc1.

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

The InChIKey is ADJSVBAHHVTZSD-HUPAGYGUSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-5-30(6-2)15-8-16-31-26(20-9-12-23(13-10-20)35-7-3)25(28(33)29(31)34)27(32)21-11-14-24-22(18-21)17-19(4)36-24/h9-14,18-19,26,32H,5-8,15-17H2,1-4H3/b27-25+/t19-,26-/m1/s1.

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

(4E,5R)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 492.62 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98386973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).