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

C33H35NO5 — CID 98338877

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

(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 98338877) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98338877
• Molecular Formula: C33H35NO5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.25
• IUPAC Name: (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C33H35NO5/c1-3-4-8-19-38-27-14-11-24(12-15-27)30-29(31(35)25-13-16-28-26(21-25)20-22(2)39-28)32(36)33(37)34(30)18-17-23-9-6-5-7-10-23/h5-7,9-16,21-22,30,35H,3-4,8,17-20H2,1-2H3/b31-29+/t22-,30-/m1/s1
• InChIKey: BXBOPXKYVOKMOI-TVKWNQJWSA-N
• XLogP: 6.24
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 98338877) is (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1.

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

The InChIKey is BXBOPXKYVOKMOI-TVKWNQJWSA-N. The full InChI is InChI=1S/C33H35NO5/c1-3-4-8-19-38-27-14-11-24(12-15-27)30-29(31(35)25-13-16-28-26(21-25)20-22(2)39-28)32(36)33(37)34(30)18-17-23-9-6-5-7-10-23/h5-7,9-16,21-22,30,35H,3-4,8,17-20H2,1-2H3/b31-29+/t22-,30-/m1/s1.

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

(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 525.65 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98338877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).