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

C26H30N2O5 — CID 28803225

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

(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28803225) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 28803225
• Molecular Formula: C26H30N2O5
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.22
• IUPAC Name: (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1
• InChI: InChI=1S/C26H30N2O5/c1-4-27(5-2)11-12-28-23(17-7-6-8-20(29)15-17)22(25(31)26(28)32)24(30)18-9-10-21-19(14-18)13-16(3)33-21/h6-10,14-16,23,29-30H,4-5,11-13H2,1-3H3/t16-,23-/m0/s1
• InChIKey: RGHJXEPUFOXCIQ-HJPURHCSSA-N
• XLogP: 3.48
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
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 (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 28803225) is (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1.

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

The InChIKey is RGHJXEPUFOXCIQ-HJPURHCSSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-4-27(5-2)11-12-28-23(17-7-6-8-20(29)15-17)22(25(31)26(28)32)24(30)18-9-10-21-19(14-18)13-16(3)33-21/h6-10,14-16,23,29-30H,4-5,11-13H2,1-3H3/t16-,23-/m0/s1.

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

(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 450.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28803225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).