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

C35H40N2O6 — CID 98381796

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

(4E,5S)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98381796) has the molecular formula C35H40N2O6 and a molecular weight of 584.71 g/mol. Its IUPAC name is (4E,5S)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98381796
• Molecular Formula: C35H40N2O6
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.29
• IUPAC Name: (4E,5S)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H40N2O6/c1-5-36(6-2)17-18-37-32(25-13-16-29(30(21-25)41-7-3)42-22-24-11-9-8-10-12-24)31(34(39)35(37)40)33(38)26-14-15-28-27(20-26)19-23(4)43-28/h8-16,20-21,23,32,38H,5-7,17-19,22H2,1-4H3/b33-31+/t23-,32-/m0/s1
• InChIKey: HRJILUSBJGYUSW-ZAOVDLIJSA-N
• XLogP: 5.75
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	5.75
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,5S)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98381796) is (4E,5S)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)ccc1OCc1ccccc1.

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

The InChIKey is HRJILUSBJGYUSW-ZAOVDLIJSA-N. The full InChI is InChI=1S/C35H40N2O6/c1-5-36(6-2)17-18-37-32(25-13-16-29(30(21-25)41-7-3)42-22-24-11-9-8-10-12-24)31(34(39)35(37)40)33(38)26-14-15-28-27(20-26)19-23(4)43-28/h8-16,20-21,23,32,38H,5-7,17-19,22H2,1-4H3/b33-31+/t23-,32-/m0/s1.

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

(4E,5S)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 584.71 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98381796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).