(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C28H26N2O5 — CID 26821708

About (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 26821708) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 26821708
• Molecular Formula: C28H26N2O5
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.18
• IUPAC Name: (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1
• InChI: InChI=1S/C28H26N2O5/c1-3-34-22-8-4-7-19(14-22)25-24(26(31)20-9-10-23-21(13-20)12-17(2)35-23)27(32)28(33)30(25)16-18-6-5-11-29-15-18/h4-11,13-15,17,25,31H,3,12,16H2,1-2H3/t17-,25+/m1/s1
• InChIKey: CYTHJYXFWQQXBU-NSYGIPOTSA-N
• XLogP: 4.43
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	4.43
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 (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 26821708) is (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1.

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

The InChIKey is CYTHJYXFWQQXBU-NSYGIPOTSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-3-34-22-8-4-7-19(14-22)25-24(26(31)20-9-10-23-21(13-20)12-17(2)35-23)27(32)28(33)30(25)16-18-6-5-11-29-15-18/h4-11,13-15,17,25,31H,3,12,16H2,1-2H3/t17-,25+/m1/s1.

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

(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 470.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 26821708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).